@article {Krauth_2021, title = {Measuring the $\upalpha$-particle charge radius with muonic helium-4 ions}, journal = {Nature}, volume = {589}, number = {7843}, year = {2021}, note = {n/a}, month = {jan}, pages = {527{\textendash}531}, publisher = {Springer Science and Business Media {LLC}}, abstract = {n/a}, doi = {10.1038/s41586-021-03183-1}, url = {https://doi.org/10.1038\%2Fs41586-021-03183-1}, author = {Krauth, Julian J and Schuhmann, Karsten and Ahmed, Marwan Abdou and Amaro, Fernando D. and Amaro, Pedro and Biraben, Fran{\c c}ois and Chen, Tzu-Ling and Covita, Daniel S. and Dax, Andreas J and Diepold, Marc and Fernandes, Luis M. P. and Franke, Beatrice and Galtier, Sandrine and Gouvea, Andrea L and Johannes G{\~A}{\textparagraph}tzfried and Graf, Thomas and Theodor W. H{\~A}¤nsch and Jens Hartmann and Hildebrandt, Malte and Indelicato, Paul and Julien, Lucile and Kirch, Klaus and Knecht, Andreas and Liu, Yi-Wei and Machado, Jorge and Monteiro, Cristina M. B. and Mulhauser, Fran{\c c}oise and Naar, Boris and Nebel, Tobias and Nez, Fran{\c c}ois and dos Santos, Joaquim M. F. and Jos{\'e} Paulo Santos and Szabo, Csilla I and Taqqu, David and Veloso, Jo{\~a}o F. C. A. and Jan Vogelsang and Voss, Andreas and Weichelt, Birgit and Pohl, Randolf and Antognini, Aldo and Kottmann, Franz} } @article {Ensina_2021, title = {Analysis of human tissues using Energy Dispersive X Ray Fluorescence {\textendash} Dark matrix determination for the application to cancer research}, journal = {Journal of Trace Elements in Medicine and Biology}, volume = {68}, year = {2021}, note = {n/a}, month = {dec}, pages = {126837}, publisher = {Elsevier {BV}}, abstract = {n/a}, doi = {10.1016/j.jtemb.2021.126837}, url = {https://doi.org/10.1016\%2Fj.jtemb.2021.126837}, author = {Ana Ensina and Patr{\'{\i}}cia M. Carvalho and Machado, Jorge and Maria Lu{\'{\i}}sa Carvalho and Diogo Casal and Diogo Pais and Jos{\'e} Paulo Santos and Ant{\'o}nio A. Dias and Pessanha, Sofia} } @book {6d0410dbbefe4eda8d73e05236c4b2ec, title = {Cultura Material, Cultura Cient{\'\i}fica: Patrim{\'o}nio Industrial para o Futuro}, year = {2021}, note = {

IH4Future (PTDC/FIS-aQM/30292/2017

}, month = {dec}, publisher = {Faculdade de Ci{\^e}ncias e Tecnologia, Universidade Nova de Lisboa}, organization = {Faculdade de Ci{\^e}ncias e Tecnologia, Universidade Nova de Lisboa}, address = {Portugal}, abstract = {

Material, Culture, Scientific Culture: Industrial Heritage for the Future

}, doi = {10.34619/e4vd-p551}, author = {Alison Wain and Diogo Castro and Rollo, {Maria Fernanda} and Frederico Nogueira and Gon{\c c}alo Santos and Filipe, {Maria da Gra{\c c}a} and Tissot, Isabel and Sampaio, {Jorge Miguel} and Santos, {Jos{\'e} Paulo} and Manuel Lemos and Marta Manso and Matthias Tissot and Guerra, Mauro and Miles Oglethorpe and Amaro, Pedro and Pedro Pedroso and Silva, Rui and Pessanha, Sofia and Silva, {Tiago A. N.}} } @article {J._P._Santos_105402591, title = {Application of Unsupervised Multivariate Analysis Methods to Raman Spectroscopic Assessment of Human Dental Enamel}, journal = {Computers}, year = {2021}, note = {n/a}, abstract = {n/a}, doi = {10.3390/computers11010005}, url = {http://doi.org/10.3390/computers11010005}, author = {J P Santos and Iulian Otel and Joao Silveira and Vassilenko, Valentina and Ant{\'o}nio Mata and Maria Lu{\'\i}sa Carvalho and Jos{\'e} Paulo Santos and Pessanha, Sofia} } @article {a16d03ef21ef44ff8999f7aedaeec888, title = {Elemental mapping of Portuguese ceramic pieces with a full-field XRF scanner based on a 2D-THCOBRA detector}, journal = {European Physical Journal Plus}, volume = {136}, number = {4}, year = {2021}, note = {

info:eu-repo/grantAgreement/FCT/3599-PPCDT/PTDC\%2FFIS-AQM\%2F32536\%2F2017/PT$\#$ info:eu-repo/grantAgreement/FCT/3599-PPCDT/PTDC\%2FFIS-AQM\%2F32536\%2F2017/PT$\#$ info:eu-repo/grantAgreement/FCT/FARH/PD\%2FBD\%2F128324\%2F2017/PT$\#$ UID/FIS/04559/2020

}, publisher = {Springer Science + Business Media}, abstract = {

In this work, we present a novel application of the full-field energy-dispersive X-ray fluorescence (EDXRF) imaging system based on a MicroPattern Gaseous Detector (2D-THCOBRA) in the cultural heritage field. The detector has an intrinsic imaging capability with spatial resolution of 400μmFWHM, and is energy sensitive, presenting an energy resolution of approximately 1keVFWHM at 5.9keV. The full-field XRF scanner based on the 2D-THCOBRA detector allows mapping the distribution of elements in large area samples with high detection efficiency (75 \% at 5.9keV), being a very promising choice for elemental mapping analysis of large area cultural heritage samples. In this work, we have demonstrated the imaging capabilities of the full-field XRF scanner and used it to assess the restoration of a Portuguese faience piece.

}, issn = {2190-5444}, doi = {10.1140/epjp/s13360-021-01422-y}, author = {Carvalho, {Patr{\'\i}cia Miguel da Silva} and F{\'a}bio Leite and Silva, {A. L. M.} and Pessanha, Sofia and Carvalho, {Maria Lu{\'\i}sa} and Veloso, {Jo{\~a}o F. C. A.} and Santos, {Jos{\'e} Paulo}} } @article {J._P._Santos_87568685, title = {Fundamental Parameters Related to Selenium K\alpha and K\beta Emission X-ray Spectra}, journal = {Atoms}, year = {2021}, note = {n/a}, abstract = {n/a}, doi = {10.3390/atoms9010008}, url = {http://doi.org/10.3390/atoms9010008}, author = {J P Santos and Guerra, Mauro and Jorge M. Sampaio and Gon{\c c}alo R. V{\'\i}lia and C{\'e}sar A. Godinho and Daniel Pinheiro and Amaro, Pedro and Jos{\'e} P. Marques and Machado, Jorge and Indelicato, Paul and Parente, Fernando and Jos{\'e} Paulo Santos} } @article {Togawa_2020, title = {Observation of strong two-electron{\textendash}one-photon transitions in few-electron ions}, journal = {Physical Review A}, volume = {102}, number = {5}, year = {2020}, note = {n/a}, month = {nov}, publisher = {American Physical Society ({APS})}, abstract = {n/a}, doi = {10.1103/physreva.102.052831}, url = {https://doi.org/10.1103\%2Fphysreva.102.052831}, author = {M. Togawa and S. K{\~A}{\textonequarter}hn and C. Shah and P Amaro and R. Steinbr{\~A}{\textonequarter}gge and J. Stierhof and N. Hell and M. Rosner and K. Fujii and M. Bissinger and R. Ballhausen and M. Hoesch and J. Seltmann and S. Park and F. Grilo and F. S. Porter and J P Santos and M. Chung and T. St{\~A}{\textparagraph}hlker and J. Wilms and T. Pfeifer and G. V. Brown and M. A. Leutenegger and S. Bernitt and J. R. Crespo L{\'o}pez-Urrutia} } @article {Ito_2020, title = {Structure of K$\upalpha$1,2- and K$\upbeta$1,3-emission x-ray spectra for Se, Y, and Zr}, journal = {Physical Review A}, volume = {102}, number = {5}, year = {2020}, note = {n/a}, month = {nov}, publisher = {American Physical Society ({APS})}, abstract = {n/a}, doi = {10.1103/physreva.102.052820}, url = {https://doi.org/10.1103\%2Fphysreva.102.052820}, author = {Ito, Y and Tochio, T and Yamashita, M and Fukushima, S and Vlaicu, A M and J. P. Marques and Sampaio, J M and M Guerra and J P Santos and Syrocki, {\L} and S{\l}abkowska, K and E. W{\`E}{\textcopyright}der and Polasik, M. and Rzadkiewicz, J. and P. Indelicato and M{\'e}nesguen, Y and M.-Ch. L{\'e}py and F. Parente} } @article {2add2220ccfc439789c9ae0a4f996245, title = {Accuracy improvement in XRF analysis for the quantification of elements ranging from tenths to thousands μg g-1in human tissues using different matrix reference materials}, journal = {Journal of Analytical Atomic Spectrometry}, volume = {35}, number = {12}, year = {2020}, note = {

UID/FIS/04559/2019 to LIBPhys-UNL from the FCT/MCTES/PIDDAC, Portugal. FCT contract No. PD/BD/128324/2017.

}, month = {dec}, pages = {2920{\textendash}2927}, publisher = {Royal Society of Chemistry}, abstract = {

In this work, we aim at achieving the most accurate quantitative determination of elements in human tissues by means of X-ray Fluorescence spectrometry using the external calibration approach. A calibration curve built using a set of certified reference materials (CRM) of animal tissue was compared with the one obtained with a set of CRMs of plants and leaves with lower atomic number Z but with correction of the matrix using the scattering peaks of the X-ray tube anode. Finally, a calibration curve combining the two sets of CRMs was built and the accuracy of the quantification using the three methods was compared and a more precise method of quantification was obtained. This improved approach was tested on five paired samples of normal and tumour human tissue. Despite the high heterogeneity of the samples, and given the improvement in accuracy of the measurements, significant differences were found in the elemental concentration of low-Z elements. This journal is

}, issn = {0267-9477}, doi = {10.1039/d0ja00307g}, author = {Machado, Jorge and Carvalho, {Patr{\'\i}cia M. S.} and Ana F{\'e}lix and Delfin Doutel and Santos, {Jos{\'e} Paulo} and Carvalho, {Maria Lu{\'\i}sa} and Pessanha, Sofia} } @article {Carvalho_2020, title = {Energy dispersive X-ray fluorescence quantitative analysis of biological samples with the external standard method}, journal = {Spectrochimica Acta Part B: Atomic Spectroscopy}, volume = {174}, year = {2020}, note = {n/a}, month = {dec}, pages = {105991}, publisher = {Elsevier {BV}}, abstract = {n/a}, doi = {10.1016/j.sab.2020.105991}, url = {https://doi.org/10.1016\%2Fj.sab.2020.105991}, author = {Patr{\'{\i}}cia M.S. Carvalho and Pessanha, Sofia and Machado, Jorge and Ana Lu{\'{\i}}sa Silva and Jo{\~a}o Veloso and Diogo Casal and Diogo Pais and Jos{\'e} Paulo Santos} } @article {4db5f346cc274dd7bfd4d13131e9bc4c, title = {Mineral Content of Food Supplements of Plant Origin, by Energy Dispersive X-ray Fluorescence: A Risk Assessment}, journal = {Exposure and Health}, volume = {12}, number = {4}, year = {2020}, note = {

info:eu-repo/grantAgreement/FCT/5876/147413/PT$\#$ Fundacao para a Ciencia e Tecnologia (FCT) through the research center Grants (LIBPhys-UNL) UID/GEO/04035/2019 (GeoBioTech); UID/AGR/04129/2019 (LEAF).

}, pages = {917{\textendash}927}, publisher = {Springer Netherlands}, abstract = {

The aim of this study is to evaluate the elemental composition of six food supplements of plant origin, commonly sold in the Portuguese market, by energy dispersive X-ray fluorescence. The presence of arsenic in all the Maca, Ashwagandha, Camu-Camu and Hemp protein samples (except the generic form) is a reason of concern due to the long-term effects of As mainly in its inorganic form. Thus, great caution must be taken on some food supplements, particularly the cases of Moringa from Egypt and Yellow/Xpresso Maca, whose inorganic As concentrations are in line with the upper bound concentration for the 95th dietary exposure according to the European Food Safety Authority which is 0.64 μg/kg bw/day. In what regards Hemp protein, if the supplier{\textquoteright}s daily intake recommendation (30 g) is followed, values as high as 1.75 μg/kg bw/day of inorganic As will be consumed, which are dangerously above the upper bound. In this case this specific supplement lot should be removed from the market. Also the consumption of Hemp protein leads to a daily intake of Mn above the Daily Reference Intake (DRI) and Adequate Intakes (AIs) for adults. The contamination of Goji berries by Pb is a reason for concern{\textemdash}organic berries contained 11.3 μg/g while berries derived from conventional agriculture 11.6 μg/g, leading to daily intake doses of 315.3 μg and 324.8 μg, respectively, if the recommended daily intake of 28 g is followed. Our findings point out to an inadequacy of the recommended intakes by the supplier vis a vis the concentrations observed, greatly increasing the risk for public health.

}, keywords = {Food supplements, Mineral composition, Risk assessment, X-ray fluorescence}, issn = {2451-9766}, doi = {10.1007/s12403-020-00354-9}, author = {Reboredo, {Fernando Henrique} and A. Barbosa and Silva, {Maria Manuela} and Carvalho, {Maria Luisa} and Santos, {Jos{\'e} Paulo} and Pessoa, {Maria Fernanda} and Fernando Lidon and Ramalho, {Jos{\'e} C.} and Guerra, Mauro} } @article {J._P._Santos_75005553, title = {Reference-free measurements of the 1s2s2p2P1/2,3/2o\rightarrow1s22s2S1/2 and 1s2s2p4P5/2\rightarrow1s22s2S1/2 transition energies and widths in lithiumlike sulfur and argon ions}, journal = {Physical Review A}, year = {2020}, note = {n/a}, abstract = {n/a}, doi = {10.1103/PhysRevA.101.062505}, url = {http://doi.org/10.1103/PhysRevA.101.062505}, author = {J P Santos and Machado, J and Bian, Guojie and Nancy Paul and Trassinelli, M and P Amaro and M Guerra and Szabo, C. I. and Gumberidze, A. and Isac, J. M. and J P Santos and J. P. Desclaux and P. Indelicato} } @article {Marques:2019fv, title = {Theoretical determination of K X-ray transition energy and probability values for highly charged (He- through B-like) Nd, Sm, Gd, Dy, Er, and Yb ions}, journal = {Radiat. Phys. Chem.}, volume = {154}, year = {2019}, note = {

n/a

}, pages = {17{\textendash}20}, abstract = {

n/a

}, author = {J. P. Marques and M. C. Martins and A. M. Costa and P. Indelicato and F. Parente and J P Santos} } @article {947bad94b0034a06b7c096fdb9409757, title = {Diagram, valence-to-core, and hypersatellite Kβ X-ray transitions in metallic chromium}, journal = {X-Ray Spectrometry}, volume = {48}, number = {5}, year = {2019}, note = {

info:eu-repo/grantAgreement/FCT/SFRH/SFRH\%2FBPD\%2F92455\%2F2013/PT$\#$ info:eu-repo/grantAgreement/FCT/5876/147413/PT$\#$ info:eu-repo/grantAgreement/FCT/5876/147256/PT$\#$ The financial support of the Swiss National Science Foundation (Grant No. 200020-146739) is acknowledged by F.?Z., J.?H., and J.-Cl.?D. M.?G. acknowledges the support of the FCT, under the Contract No. SFRH/BPD/92455/2013 and the project PTDC/FIS-AQM/31969/2017, ?Ultra-high-accuracy X-ray spectroscopy of transition metal oxides and rare earths.? This work was also partly supported by the research center grants nos. UID/FIS/04559/2013 to LIBPhys-UNL, and UID/MULTI/04046/2013 to BioISI, from the FCT/MCTES/PIDDAC.

}, pages = {351{\textendash}359}, publisher = {John Wiley \& Sons, Ltd.}, abstract = {

We report on measurements of the Kβ diagram, valence-to-core (VtC), and hypersatellite X-ray spectra induced in metallic Cr by photon single and double K-shell ionization. The experiment was carried out at the Stanford Synchrotron Radiation Lightsource using the seven-crystal Johann-type hard X-ray spectrometer of the beamline 6-2. For the Kβ diagram and VtC transitions, the present study confirms the line shape features observed in previous works, whereas the K h β hypersatellite transition was found to exhibit a complex spectral line shape and a characteristic low-energy shoulder. The energy shift of the hypersatellite relative to the parent diagram line was deduced from the measurements and compared with the result of extensive multiconfiguration Dirac{\textendash}Fock (MCDF) calculations. A very good agreement between experiment and theory was found. The MCDF calculations were also used to compute the theoretical line shape of the hypersatellite. A satisfactory agreement was obtained between the overall shapes of the experimental and theoretical spectra, but deviations were observed on the low- and high-energy flanks of the hypersatellite line. The discrepancies were explained by chemical effects, which were not considered in the MCDF calculations performed for isolated atoms.

}, issn = {0049-8246}, doi = {10.1002/xrs.3019}, author = {Faisal Zeeshan and Joanna Hoszowska and Dousse, {Jean Claude} and Dimosthenis Sokaras and Weng, {Tsu Chien} and Roberto Alonso-Mori and Matjaz Kav{\v c}i{\v c} and Guerra, Mauro and Sampaio, {Jorge Miguel} and Parente, Fernando and Indelicato, Paul and Marques, {Jos{\'e} Pires} and Santos, {Jos{\'e} Paulo}} } @article {b76e31f069374d2fba26f6f48725ea38, title = {Precise x-ray energies of gadolinium determined by a combined experimental and theoretical approach}, journal = {Journal Of Quantitative Spectroscopy \& Radiative Transfer}, volume = {236}, year = {2019}, note = {

info:eu-repo/grantAgreement/FCT/5876/147413/PT$\#$ info:eu-repo/grantAgreement/FCT/5876/147256/PT$\#$ This work was also supported by the National Science Centre , Poland under grant number 2017/25/B/ST2/00901.

}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, abstract = {

We combined different experimental techniques with a theoretical approach to determine a consistent set of diagram lines energies and binding energies. We propose an original approach consisting in determining the mass attenuation coefficients in an energy range covering the L-, M- and N- absorption edges, including a detailed evaluation of the associated uncertainties, to derive precisely the binding energies. We investigated the Lα, Lβ and M spectra of Gd with an independantly calibrated high-resolution anti-parallel double-crystal x-ray spectrometer. All the lines were identified and found in excellent agreement with the binding energies previously derived. Morever, we identified for the first time M5-O2, M4-O2,3 and M4-N2,3 diagram lines.

}, keywords = {Diagram line energies, Mass attenuation coefficients}, issn = {0022-4073}, doi = {10.1016/j.jqsrt.2019.106585}, author = {M{\'e}nesguen, Y and L{\'e}py, {M. C.} and Ito, Y and Yamashita, M and Fukushima, S and Polasik, M. and S{\l}abkowska, K and Syrocki and E. Wȩder and P. Indelicato and Marques, {J. P.} and Sampaio, {J. M.} and M Guerra and F. Parente and Santos, {J. P.}} } @article {J._P._Santos_60599727, title = {Revisiting the Fe xvii Line Emission Problem: Laboratory Measurements of the 3s{\textendash}2p and 3d{\textendash}2p Line-formation Channels}, journal = {The Astrophysical Journal}, year = {2019}, note = {n/a}, abstract = {n/a}, doi = {10.3847/1538-4357/ab2896}, url = {http://doi.org/10.3847/1538-4357/ab2896}, author = {J P Santos and Chintan Shah and Jos{\'e} R. Crespo L{\'o}pez-Urrutia and Ming Feng Gu and Thomas Pfeifer and Jos{\'e} Marques and Filipe Grilo and Jos{\'e} Paulo Santos and Amaro, Pedro} } @article {Ito:2018ev, title = {Structure of high-resolution K$\beta$1,3 x-ray emission spectra for the elements from Ca to Ge}, journal = {Phys. Rev. A}, volume = {97}, number = {5}, year = {2018}, note = {

n/a

}, month = {may}, pages = {052505}, abstract = {

n/a

}, author = {Ito, Y and Tochio, T and Yamashita, M and Fukushima, S and Vlaicu, A M and Syrocki, {\L} and S{\l}abkowska, K and Weder, E and Polasik, M. and Sawicka, K and P. Indelicato and J. P. Marques and Sampaio, J M and M Guerra and J P Santos and F. Parente} } @article {LIDON:2018gg, title = {{SELENIUM BIOFORTIFICATION OF RICE THROUGH FOLIAR APPLICATION WITH SELENITE AND SELENATE}}, journal = {Experimental Agriculture}, year = {2018}, note = {

n/a

}, month = {apr}, pages = {1{\textendash}15}, abstract = {

n/a

}, author = {LIDON, FERNANDO CEBOLA and OLIVEIRA, KARLIANA and GALHANO, CARLOS and Guerra, Mauro and RIBEIRO, MARIA MANUELA and PELICA, JO{\~A}O and PATACO, IN{\^E}S and RAMALHO, JOS{\'E} COCHICHO and LEIT{\~A}O, ANT{\'O}NIO EDUARDO and ALMEIDA, ANA SOFIA and CAMPOS, PAULA SCOTTI and Ribeiro-Barros, Ana and PAIS, ISABEL P and Silva, Maria Manuela and Carvalho, Maria Luisa and Santos, Jose Paulo and PESSOA, MARIA FERNANDA and REBOREDO, FERNANDO HENRIQUE} } @article {Guerra:2018jo, title = {{Theoretical and experimental determination of $K$- and $L$-shell x-ray relaxation parameters in Ni}}, journal = {Phys. Rev. A}, volume = {97}, year = {2018}, note = {n/a}, month = {apr}, pages = {042501}, abstract = {n/a}, author = {M Guerra and Sampaio, J M and F. Parente and P. Indelicato and H{\"o}nicke, P and Muller, M and Beckhoff, B and J. P. Marques and J P Santos} } @article {Pessanha:2018ea, title = {Comparison of standard-based and standardless methods of quantification used in X-ray fluorescence analysis: Application to the exoskeleton of clams}, journal = {X-Ray Spectrom.}, volume = {47}, number = {2}, year = {2018}, note = {

n/a

}, pages = {108{\textendash}115}, abstract = {

n/a

}, author = {Pessanha, S. and Fonseca, C and J P Santos and M. L. Carvalho and A. A. Dias} } @article {Menesguen:2018bs, title = {{A combined experimental and theoretical approach to determine X-ray atomic fundamental quantities of tin}}, journal = {X-Ray Spectrom.}, volume = {47}, number = {5}, year = {2018}, note = {n/a}, pages = {341{\textendash}351}, abstract = {n/a}, author = {M{\'e}nesguen, Y and L{\'e}py, M-C and Sampaio, J M and J. P. Marques and F. Parente and M Guerra and P. Indelicato and J P Santos and H{\"o}nicke, P and Beckhoff, B} } @article {Menesguen:2018dx, title = {{Experimental and theoretical determination of the L-fluorescence yields of bismuth}}, journal = {Metrologia}, volume = {55}, number = {5}, year = {2018}, note = {n/a}, pages = {621{\textendash}630}, abstract = {n/a}, author = {M{\'e}nesguen, Y and L{\'e}py, M-C and Sampaio, J M and J. P. Marques and F. Parente and M Guerra and P. Indelicato and J P Santos} } @article {Monteiro:2018hba, title = {{On the double peak structure of avalanche photodiode response to monoenergetic x-rays at various temperatures and bias voltages}}, journal = {J. Inst.}, volume = {13}, number = {01}, year = {2018}, note = {n/a}, pages = {C01033{\textendash}C01033}, abstract = {n/a}, author = {Monteiro, C M B and Amaro, F D and Sousa, M S and Abdou-Ahmed, M and P Amaro and Biraben, F. and Chen, T. and Covita, D S and Dax, A J and Diepold, M and Fernandes, L M P and Franke, B and Galtier, S and Gouv{\^e}a, A L and G{\"o}tzfried, J and Graf, T and Hansch, T W and Hildebrandt, M and P. Indelicato and Julien, L. and Kirch, K and Knecht, A and Kottmann, F and Krauth, J J and Liu, Y. and Machado, J and Mulhauser, F and Naar, B and Nebel, T and Nez, F. and Pohl, R and J P Santos and Santos, J M F dos and Schuhmann, K and Szabo, C. I. and Taqqu, D and Veloso, J F C A and Antognini, A} } @article {deJMangueze:2018ie, title = {{Simultaneous Zinc and selenium biofortification in rice. Accumulation, localization and implications on the overall mineral content of the flour}}, journal = {Journal of Cereal Science}, volume = {82}, year = {2018}, note = {n/a}, pages = {34{\textendash}41}, abstract = {n/a}, author = {de J Mangueze, Adilson V and Pessoa, Maria F G and Silva, Maria J and Ndayiragije, Alexis and Magaia, Hil{\'a}rio E and Cossa, Viriato S I and Reboredo, Fernando H and Carvalho, Maria L and Santos, Jos{\'e} P and Guerra, Mauro and RIBEIRO-BARROS, ANA I and Lidon, Fernando C and Ramalho, Jos{\'e} C} } @article {12490, title = {Radiative transition rates of 1s2s(3S)3p levels for Li-like ions with 5 \<= Z \<= 10}, journal = {Nuclear Inst. and Methods in Physics Research, B}, volume = {408}, year = {2017}, note = {n/a}, month = {Oct 01}, pages = {100-102}, publisher = {Elsevier B.V.}, abstract = {

Nuclear Inst. and Methods in Physics Research, B, 408 (2017) 100-102. doi:10.1016/j.nimb.2017.04.015

}, url = {http://dx.doi.org/10.1016/j.nimb.2017.04.015}, author = {J P Santos and F. Parente and M. C. Martins and P. Indelicato and Benis, E P and Zouros, T J M and J. P. Marques} } @conference {12488, title = {Laser Spectroscopy of Muonic Atoms and Ions}, booktitle = {Proceedings of the 12th International Conference on Low Energy Antiproton Physics (LEAP2016)}, year = {2017}, note = {n/a}, month = {Nov 24}, pages = {1-12}, publisher = {Journal of the Physical Society of Japan}, organization = {Journal of the Physical Society of Japan}, abstract = {n/a}, isbn = {4-89027-125-2}, url = {http://journals.jps.jp/doi/10.7566/JPSCP.18.011021}, author = {Pohl, Randolf and Nez, Fran{\c c}ois and Fernandes, Luis M. P. and Ahmed, Marwan Abdou and Amaro, Fernando D. and Amaro, Pedro and Biraben, Fran{\c c}ois and Cardoso, Jo{\~a}o M. R. and Covita, Daniel S. and Dax, Andreas and Dhawan, Satish and Diepold, Marc and Franke, Beatrice and Galtier, Sandrine and Giesen, Adolf and Gouvea, Andrea L and G{\"o}tzfried, Johannes and Graf, Thomas and H{\"a}nsch, Theodor W. and Hildebrandt, Malte and Indelicato, Paul and Julien, Lucile and Kirch, Klaus and Knecht, Andreas and Knowles, Paul and Kottmann, Franz and Krauth, Julian J and Le Bigot, Eric-Olivier and Liu, Yi-Wei and Lopes, Jos{\'e} A. M. and Ludhova, Livia and Machado, Jorge and Monteiro, Cristina M. B. and Mulhauser, Fran{\c c}oise and Nebel, Tobias and Rabinowitz, Paul and dos Santos, Joaquim M. F. and Santos, Jose Paulo and Schaller, Lukas A. and Schuhmann, Karsten and Schwob, Catherine and Szabo, Csilla I and Taqqu, David and Veloso, Jo{\~a}o F. C. A. and Voss, Andreas and Weichelt, Birgit and Antognini, Aldo} } @article {12493, title = {Unveiling the Third Secret of F{\'a}tima: μ-XRF quantitative characterization and 2D elemental mapping}, journal = {Spectrochimica Acta Part B: Atomic Spectroscopy}, volume = {130}, year = {2017}, note = {n/a}, month = {Mar 31}, pages = {35-38}, publisher = {Elsevier B.V.}, abstract = {

Spectrochimica Acta Part B: Atomic Spectroscopy, 130 (2017) 35-38. doi:10.1016/j.sab.2017.02.006

}, url = {http://dx.doi.org/10.1016/j.sab.2017.02.006}, author = {Manso, M. and Pessanha, S. and M Guerra and Figueirinhas, J. L. and J P Santos and M. L. Carvalho} } @article {12497, title = {Detection limits evaluation of a portable energy dispersive X-ray fluorescence setup using different filter combinations}, journal = {X-Ray Spectrometry}, volume = {46}, number = {2}, year = {2017}, note = {n/a}, month = {Jan 03}, pages = {102-106}, abstract = {

In this paper, we study the performance of a portable energy dispersive X-ray fluorescence spectrometer by making use of different filter configurations at the X-ray tube output. To fulfill this purpose,...

}, url = {http://doi.wiley.com/10.1002/xrs.2737}, author = {Pessanha, Sofia and Samouco, Ana and Ad{\~a}o, Ricardo and Carvalho, Maria Luisa and Santos, Jose Paulo and Amaro, Pedro}, editor = {Boman, Johan} } @article {12496, title = {Elemental mapping in a contemporary miniature by full-field X-ray fluorescence imaging with gaseous detector vs. scanning X-ray fluorescence imaging with polycapillary optics}, year = {2017}, note = {n/a}, month = {Feb 03}, pages = {1-7}, publisher = {Elsevier B.V.}, abstract = {

Spectrochimica Acta Part B: Atomic Spectroscopy, 129 (2016) 1-7. doi:10.1016/j.sab.2016.12.006

}, author = {Silva, A L M and Cirino, S and M. L. Carvalho and Manso, M. and Pessanha, S. and Azevedo, C D R and Carramate, L F N D and J P Santos and M Guerra and Veloso, J F C A} } @article {12492, title = {Validation of the Geant4 Monte Carlo package for X-ray fluorescence spectroscopy in triaxial geometry}, journal = {Spectrochimica Acta Part B: Atomic Spectroscopy}, volume = {130}, number = {C}, year = {2017}, note = {n/a}, month = {Apr 01}, pages = {60-66}, publisher = {Elsevier B.V.}, abstract = {

Spectrochimica Acta Part B: Atomic Spectroscopy, 130 (2017) 60-66. doi:10.1016/j.sab.2017.02.012

}, url = {http://dx.doi.org/10.1016/j.sab.2017.02.012}, author = {Amaro, Pedro and Santos, Jose Paulo and Samouco, Ana and Ad{\~a}o, Ricardo and Martins, Lu{\'\i}s Souto and Weber, Sebastian and Tashenov, Stanislav and Carvalho, Maria Luisa and Pessanha, Sofia} } @article {12498, title = {A novel portable energy dispersive X-ray fluorescence spectrometer with triaxial geometry}, journal = {J. Inst.}, volume = {12}, number = {01}, year = {2017}, note = {n/a}, pages = {P01014}, abstract = {n/a}, author = {Pessanha, S. and Alves, M. and Sampaio, J M and J P Santos and M. L. Carvalho and M Guerra} } @article {12503, title = {Laser Spectroscopy of Muonic Atoms and Ions}, journal = {JPS Conf. Proc.}, year = {2016}, note = {n/a}, month = {Sep 06}, pages = {1-12}, abstract = {n/a}, url = {https://mail.google.com/mail/u/0/}, author = {Pohl, R and CREMA Collaboration} } @article {10142, title = {Kα1,2x-ray linewidths, asymmetry indices, and [KM]shake probabilities in elements Ca to Ge and comparison with theory for Ca, Ti, and Ge}, journal = {Physical Review A}, volume = {94}, number = {4}, year = {2016}, note = {n/a}, month = {Oct 06}, pages = {042506-11}, abstract = {n/a}, url = {http://link.aps.org/doi/10.1103/PhysRevA.94.042506}, author = {Ito, Y and Tochio, T and Ohashi, H and Yamashita, M and Fukushima, S and Polasik, M. and S{\l}abkowska, K and Syrocki, {\L} and Szyma{\'n}ska, E and Rzadkiewicz, J. and P. Indelicato and J. P. Marques and M. C. Martins and J P Santos and F. Parente} } @article {10143, title = {Ground-state Land{\'e} \<span class=\"aps-inline-formula\"\>\<math xmlns=\"http://www.w3.org/1998/Math/MathML\"\>\<mi\>g\</mi\>\</math\>\</span\> factors for selected ions along the boron isoelectronic sequence}, journal = {Physical Review A}, volume = {94}, number = {4}, year = {2016}, note = {n/a}, month = {Oct 04}, pages = {042504}, publisher = {American Physical Society}, abstract = {

Land\'e $g$ factors for the fine-structure $1{s}^{2}2{s}^{2}2p\phantom{\rule{0.16em}{0ex}}^{2}P_{1/2}$ and $^{2}P_{3/2}$ levels in the boron isoelectronic sequence for selected $Z$ values have been calculated using the multiconfiguration Dirac-Fock method with both quantum-electrodynamic and electronic correlation corrections included. All-order Breit and vacuum polarization corrections were included in the calculation, with a fully optimized active set wave function. The results are compared with the available theoretical data, showing a very good agreement.

}, url = {http://link.aps.org/doi/10.1103/PhysRevA.94.042504}, author = {J. P. Marques and P. Indelicato and F. Parente and Sampaio, J M and J P Santos} } @article {12500, title = {Ground-state Land{\'e} g factors for selected ions along the boron isoelectronic sequence}, journal = {Physical Review A}, volume = {94}, number = {4}, year = {2016}, note = {n/a}, month = {Oct 04}, pages = {042504}, publisher = {American Physical Society}, abstract = {

Land\'e $g$ factors for the fine-structure $1{s}^{2}2{s}^{2}2p\phantom{\rule{0.16em}{0ex}}^{2}P_{1/2}$ and $^{2}P_{3/2}$ levels in the boron isoelectronic sequence for selected $Z$ values have been calculated using the multiconfiguration Dirac-Fock method with both quantum-electrodynamic and electronic correlation corrections included. All-order Breit and vacuum polarization corrections were included in the calculation, with a fully optimized active set wave function. The results are compared with the available theoretical data, showing a very good agreement.

}, url = {http://link.aps.org/doi/10.1103/PhysRevA.94.042504}, author = {J. P. Marques and P. Indelicato and F. Parente and Sampaio, J M and J P Santos} } @article {10144, title = {Relativistic calculations of K-, L- and M-shell X-ray production cross-sections by electron impact for Ne, Ar, Kr, Xe, Rn and Uuo}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, volume = {182}, number = {C}, year = {2016}, note = {n/a}, month = {Oct 01}, pages = {87-93}, publisher = {Elsevier}, abstract = {

Journal of Quantitative Spectroscopy and Radiative Transfer, 182 + (2016) 87-93. doi:10.1016/j.jqsrt.2016.05.012

}, url = {http://dx.doi.org/10.1016/j.jqsrt.2016.05.012}, author = {Sampaio, J M and Madeira, T I and M Guerra and F. Parente and P. Indelicato and J P Santos and J. P. Marques} } @article {10148, title = {Calculations of photo-induced X-ray production cross-sections in the energy range 1{\textendash}150~keV and average fluorescence yields for Zn, Cd and Hg}, journal = {Atomic Data and Nuclear Data Tables}, volume = {111-112}, year = {2016}, note = {n/a}, month = {Jun 14}, pages = {67-86}, publisher = {Elsevier Inc.}, abstract = {

Atomic Data and Nuclear Data Tables, 111-112 (2016) 67-86. doi:10.1016/j.adt.2016.02.001

}, url = {http://dx.doi.org/10.1016/j.adt.2016.02.001}, author = {Sampaio, J M and M Guerra and F. Parente and Madeira, T I and P. Indelicato and J P Santos and J. P. Marques} } @article {10149, title = {Elemental mapping of biofortified wheat grains using micro X-ray fluorescence}, journal = {Spectrochimica Acta Part B: Atomic Spectroscopy}, volume = {120}, year = {2016}, note = {n/a}, month = {Jun 01}, pages = {30-36}, publisher = {Elsevier B.V.}, abstract = {

Spectrochimica Acta Part B: Atomic Spectroscopy, 120 (2016) 30-36. doi:10.1016/j.sab.2016.03.014

}, url = {http://dx.doi.org/10.1016/j.sab.2016.03.014}, author = {Ramos, I and Pataco, I M and Mourinho, M P and Lidon, F and Reboredo, F and Pessoa, M F and M. L. Carvalho and J P Santos and M Guerra} } @article {10146, title = {Distribution of toxic elements in teeth treated with amalgam using μ-energy dispersive X-ray fluorescence}, journal = {Spectrochimica Acta Part B: Atomic Spectroscopy}, volume = {122}, year = {2016}, note = {n/a}, month = {Aug 01}, pages = {114-117}, publisher = {Elsevier B.V.}, abstract = {

Spectrochimica Acta Part B: Atomic Spectroscopy, 122 (2016) 114-117. doi:10.1016/j.sab.2016.06.006

}, url = {http://dx.doi.org/10.1016/j.sab.2016.06.006}, author = {M Guerra and Ferreira, C. and M. L. Carvalho and J P Santos and Pessanha, S.} } @article {10147, title = {Quantitative determinations and imaging in different structures of buried human bones from the XVIII-XIXth centuries by energy dispersive X-ray fluorescence {\textendash} Postmortem evaluation}, journal = {Talanta}, volume = {155}, number = {C}, year = {2016}, note = {n/a}, month = {Aug 01}, pages = {107-115}, publisher = {Elsevier}, abstract = {

Talanta, 155 + (2016) 107-115. doi:10.1016/j.talanta.2016.04.028

}, url = {http://dx.doi.org/10.1016/j.talanta.2016.04.028}, author = {D. Guimar{\~a}es and A. A. Dias and Carvalho, M. and M. L. Carvalho and J P Santos and Henriques, F R and Curate, F and Pessanha, S.} } @article {8067, title = {Energy levels, transition rates and lifetimes for Li-like ions with Z<= 10 in the 1 s2 s( 3S)3l states}, journal = {Journal of Physics: Conference Series}, volume = {635}, number = {5}, year = {2015}, note = {n/a}, month = {Sep 07}, pages = {052060-2}, abstract = {n/a}, url = {http://stacks.iop.org/1742-6596/635/i=5/a=052060?key=crossref.3568a03fe0ab0bd1d12e8ff6eedaaee5}, author = {J P Santos and J. P. Marques and M. C. Martins and P. Indelicato and Benis, E P and Zouros, T J M and F. Parente} } @article {8131, title = {K-shell width, fluorescence yield, and Kβ/ Kαintensity ratio calculation for Fe in the Dirac-Fock approach}, journal = {Journal of Physics: Conference Series}, volume = {635}, number = {9}, year = {2015}, note = {n/a}, month = {Sep 07}, pages = {092094-2}, abstract = {n/a}, url = {http://stacks.iop.org/1742-6596/635/i=9/a=092094?key=crossref.1f03c3c9dab68e01c2a6cfaba1c86bf5}, author = {J. P. Marques and M Guerra and F. Parente and J P Santos and P. Indelicato and Sampaio, J M} } @article {8089, title = {Relativistic calculations of atomic parameters in Ununoctium}, journal = {Journal of Physics: Conference Series}, volume = {635}, number = {9}, year = {2015}, note = {n/a}, month = {Sep 07}, pages = {092095-2}, abstract = {n/a}, url = {http://stacks.iop.org/1742-6596/635/i=9/a=092095?key=crossref.1c62be1496fbf6f148f3b54705766c5e}, author = {Sampaio, J M and M Guerra and Madeira, T I and F. Parente and P. Indelicato and J P Santos and J. P. Marques} } @article {8060, title = {Dirac-Fock calculations of K-, L-, and M-shell fluorescence and Coster-Kronig yields for Ne, Ar, Kr, Xe, Rn, and Uuo}, journal = {Physical Review A}, volume = {91}, number = {5}, year = {2015}, note = {n/a}, month = {May 28}, pages = {052507-7}, abstract = {n/a}, url = {http://link.aps.org/doi/10.1103/PhysRevA.91.052507}, author = {Sampaio, J M and Madeira, T I and M Guerra and F. Parente and J P Santos and P. Indelicato and J. P. Marques} } @article {8061, title = {Improved x-ray detection and particle identification with avalanche photodiodes}, journal = {Review of Scientific Instruments}, volume = {86}, number = {5}, year = {2015}, note = {n/a}, month = {May}, pages = {053102-7}, abstract = {n/a}, url = {http://scitation.aip.org/content/aip/journal/rsi/86/5/10.1063/1.4921195}, author = {Diepold, Marc and Fernandes, Luis M. P. and Machado, Jorge and Amaro, Pedro and Abdou-Ahmed, Marwan and Amaro, Fernando D. and Antognini, Aldo and Biraben, Fran{\c c}ois and Chen, Tzu-Ling and Covita, Daniel S. and Dax, Andreas J and Franke, Beatrice and Galtier, Sandrine and Gouvea, Andrea L and G{\"o}tzfried, Johannes and Graf, Thomas and H{\"a}nsch, Theodor W. and Hildebrandt, Malte and Indelicato, Paul and Julien, Lucile and Kirch, Klaus and Knecht, Andreas and Kottmann, Franz and Krauth, Julian J and Liu, Yi-Wei and Monteiro, Cristina M. B. and Mulhauser, Fran{\c c}oise and Naar, Boris and Nebel, Tobias and Nez, Fran{\c c}ois and Santos, Jose Paulo and dos Santos, Joaquim M. F. and Schuhmann, Karsten and Szabo, Csilla I and Taqqu, David and Veloso, Jo{\~a}o F. C. A. and Voss, Andreas and Weichelt, Birgit and Pohl, Randolf} } @article {8120, title = {Quantum interference shifts in laser spectroscopy with elliptical polarization}, journal = {Physical Review A}, volume = {92}, number = {6}, year = {2015}, note = {n/a}, month = {Dec 31}, pages = {062506-5}, abstract = {n/a}, url = {http://link.aps.org/doi/10.1103/PhysRevA.92.062506}, author = {Amaro, Pedro and Fratini, Filippo and Safari, Laleh and Antognini, Aldo and Indelicato, Paul and Pohl, Randolf and Santos, Jose Paulo} } @article {8118, title = {Evaluation of the effective solid angle of a hemispherical deflector analyser with injection lens for metastable Auger projectile states}, journal = {Nuclear Inst. and Methods in Physics Research, B}, volume = {365}, number = {Part B}, year = {2015}, note = {n/a}, month = {Dec 15}, pages = {457-461}, publisher = {Elsevier B.V.}, abstract = {

Nuclear Inst. and Methods in Physics Research, B, 365 (2015) 457-461. doi:10.1016/j.nimb.2015.07.006

}, url = {http://dx.doi.org/10.1016/j.nimb.2015.07.006}, author = {Benis, E P and Doukas, S and Zouros, T J M and P. Indelicato and F. Parente and C. Martins and J P Santos and J. P. Marques} } @article {8117, title = {Quantum interference effects in laser spectroscopy of muonic hydrogen, deuterium, and helium-3}, journal = {Physical Review A}, volume = {92}, number = {2}, year = {2015}, note = {n/a}, month = {Aug 28}, pages = {022514-7}, abstract = {n/a}, url = {http://link.aps.org/doi/10.1103/PhysRevA.92.022514}, author = {Amaro, Pedro and Franke, Beatrice and Krauth, Julian J and Diepold, Marc and Fratini, Filippo and Safari, Laleh and Machado, Jorge and Antognini, Aldo and Kottmann, Franz and Indelicato, Paul and Pohl, Randolf and Santos, Jose Paulo} } @article {8079, title = {Theoretical and experimental determination of L-shell decay rates, line widths, and fluorescence yields in Ge}, journal = {Physical Review A}, volume = {92}, number = {2}, year = {2015}, note = {n/a}, month = {Aug 19}, pages = {022507-9}, abstract = {n/a}, url = {http://link.aps.org/doi/10.1103/PhysRevA.92.022507}, author = {M Guerra and Sampaio, J M and Madeira, T I and F. Parente and P. Indelicato and J. P. Marques and J P Santos and Hoszowska, J. and Dousse, J. Cl and Loperetti, L and Zeeshan, F and Muller, M and Unterumsberger, R and Beckhoff, B} } @article {8051, title = {Spatially resolved determination of toxic trace elements in plants of Panasqueira mining region using micro X-ray fluorescence}, journal = {Microscopy and Microanalysis}, volume = {21}, year = {2015}, note = {n/a}, month = {Aug}, pages = {54-55}, abstract = {n/a}, url = {http://journals.cambridge.org/article_S1431927614013944}, author = {M Guerra and P{\'e}-Leve Santos, S C and Barroso, A. M. E. and Fonseca, C. P. S. and Eloy Cruz, M and P Amaro and Figueirinhas, J. L. and M. L. Carvalho and J P Santos} } @article {8148, title = {Relativistic calculation of K-, L- and M-shell x-ray fluorescence yields for Ba}, journal = {Physica Scripta}, volume = {90}, number = {5}, year = {2015}, note = {n/a}, month = {Apr 22}, pages = {1-3}, publisher = {IOP Publishing}, abstract = {

Physica Scripta, 90(2015) 054009. doi:10.1088/0031-8949/90/5/054009

}, url = {http://dx.doi.org/10.1088/0031-8949/90/5/054009}, author = {Madeira, T I and Sampaio, J M and M Guerra and F. Parente and P. Indelicato and J P Santos and J. P. Marques} } @article {8054, title = {Experimental and theoretical determination of the Kα2/Kα1 intensity ratio for zinc}, journal = {Journal of Quantitative Spectroscopy andRadiative Transfer}, volume = {151}, year = {2015}, note = {n/a}, pages = {295-299}, abstract = {

X-ray intensity ratios, such as the Kα2/Kα1 ratio, are parameters with a large application in atomic physics and related scientific and technological areas. D.

}, url = {http://dx.doi.org/10.1016/j.jqsrt.2014.10.013}, author = {Ito, Y and Tochio, T and Fukushima, S and Taborda, A and Sampaio, J M and J. P. Marques and F. Parente and P. Indelicato and J P Santos} } @article {8072, title = {Relativistic calculations of M-shell photoionization and X-ray production cross-sections for Hg at 5.96 keV excitation energy}, journal = {Radiation Physics and Chemistry}, volume = {107}, year = {2015}, note = {n/a}, pages = {36}, abstract = {

In this work we calculate photoionization and X-ray production cross-sections (XPCS) of M-shell vacancies in Hg at incident photon energy of 5.96 keV (low.

}, url = {http://www.sciencedirect.com/science/article/pii/S0969806X14003740}, author = {Sampaio, J M and Madeira, T I and F. Parente and P. Indelicato and J P Santos and J. P. Marques} } @article {6847, title = {Theoretical determination of K X-ray transition energy and probability values for highly charged ions of lanthanum and cerium}, journal = {The European Physical Journal D}, volume = {68}, number = {9}, year = {2014}, note = {n/a}, month = {Sep 11}, pages = {244}, abstract = {n/a}, url = {http://link.springer.com/10.1140/epjd/e2014-50300-7}, author = {Santos, Jose Paulo and Martins, Maria Concei{\c c}{\~a}o and Costa, Ana Maria and Marques, Jos{\'e} Pires and Indelicato, Paul and Parente, Fernando} } @article {8083, title = {Theoretical determination of K X-ray transition energy and probability values for highly charged ions of lanthanum and cerium}, journal = {The European Physical Journal D}, volume = {68}, number = {9}, year = {2014}, note = {n/a}, month = {Sep 11}, pages = {244}, abstract = {n/a}, url = {http://link.springer.com/10.1140/epjd/e2014-50300-7}, author = {Santos, Jose Paulo and Martins, Maria Concei{\c c}{\~a}o and Costa, Ana Maria and Marques, Jos{\'e} Pires and Indelicato, Paul and Parente, Fernando} } @article {8129, title = {Approach towards the critical charge of some excited states of the Be isoelectronic series}, journal = {Physical Review A}, volume = {90}, number = {5}, year = {2014}, note = {n/a}, month = {Nov 25}, pages = {052519-5}, abstract = {n/a}, url = {http://link.aps.org/doi/10.1103/PhysRevA.90.052519}, author = {Katriel, Jacob and J. P. Marques and P. Indelicato and A. M. Costa and M. C. Martins and J P Santos and F. Parente} } @article {6856, title = {Approaches for theoretical and experimental determinations of K-shell decay rates and fluorescence yields in Ge}, journal = {Physical Review A}, volume = {89}, number = {1}, year = {2014}, note = {n/a}, pages = {012512}, publisher = {APS}, abstract = {n/a}, url = {http://pra.aps.org/abstract/PRA/v89/i1/e012512}, author = {Sampaio, J M and Madeira, T I and J. P. Marques and F. Parente and A. M. Costa and P. Indelicato and J P Santos and L{\'e}py, M-C and M{\'e}nesguen, Y} } @article {8094, title = {Approaches for theoretical and experimental determinations of K-shell decay rates and fluorescence yields in Ge}, journal = {Physical Review A}, volume = {89}, number = {1}, year = {2014}, note = {n/a}, pages = {012512}, publisher = {APS}, abstract = {n/a}, url = {http://pra.aps.org/abstract/PRA/v89/i1/e012512}, author = {Sampaio, J M and Madeira, T I and J. P. Marques and F. Parente and A. M. Costa and P. Indelicato and J P Santos and L{\'e}py, M-C and M{\'e}nesguen, Y} } @article {6855, title = {Relativistic calculations of M-shell photoionization and X-ray production cross-sections for Hg at 5.96 keV excitation energy}, journal = {Radiation Physics and Chemistry}, volume = {107}, year = {2014}, note = {n/a}, pages = {36}, abstract = {

In this work we calculate photoionization and X-ray production cross-sections (XPCS) of M-shell vacancies in Hg at incident photon energy of 5.96 keV (low.

}, url = {http://www.sciencedirect.com/science/article/pii/S0969806X14003740}, author = {Sampaio, J M and Madeira, T I and F. Parente and P. Indelicato and J P Santos and J. P. Marques} } @article {6861, title = {Transition probability values of the 1s 22s3p 3P 0level in Be-like ions}, journal = {Physica Scripta}, volume = {T156}, year = {2013}, note = {n/a}, month = {Sep 23}, pages = {014020}, abstract = {n/a}, url = {http://stacks.iop.org/1402-4896/2013/i=T156/a=014020?key=crossref.182cb63098e5f9d51f785868f187784d}, author = {J P Santos and J. P. Marques and A. M. Costa and M. C. Martins and P. Indelicato and F. Parente} } @article {8074, title = {Transition probability values of the 1s 22s3p 3P 0level in Be-like ions}, journal = {Physica Scripta}, volume = {T156}, year = {2013}, note = {n/a}, month = {Sep 23}, pages = {014020}, abstract = {n/a}, url = {http://stacks.iop.org/1402-4896/2013/i=T156/a=014020?key=crossref.182cb63098e5f9d51f785868f187784d}, author = {J P Santos and J. P. Marques and A. M. Costa and M. C. Martins and P. Indelicato and F. Parente} } @article {5678, title = {Elemental characterization of plants and soils in Panasqueira tungsten mining region}, volume = {Online}, year = {2013}, note = {n/a}, month = {Oct 16}, abstract = {n/a}, url = {http://link.springer.com/10.1007/s11368-013-0788-x}, author = {P{\'e}-Leve Santos, Sara C and Cruz, Mariana Eloy and Barroso, Ant{\'o}nio M E and Fonseca, Catarina P S and Guerra, Mauro and Carvalho, Maria Luisa and Santos, Jose Paulo} } @article {6864, title = {Towards the assignment of the REMPI spectrum of Ph 2O using CIS and TD-DFT methods}, journal = {Molecular Physics}, volume = {111}, number = {21}, year = {2013}, note = {n/a}, month = {May 09}, pages = {3311-3319}, abstract = {n/a}, url = {http://www.tandfonline.com/doi/abs/10.1080/00268976.2013.783638}, author = {M Guerra and R. M. Pinto and J P Santos and Paiva, A C S} } @article {6863, title = {Electron impact ionization cross sections of several ionization stages of Kr, Ar and Fe}, journal = {International Journal of Mass Spectrometry}, volume = {348}, year = {2013}, note = {n/a}, month = {Aug 15}, pages = {1-8}, publisher = {Elsevier B.V.}, abstract = {

International Journal of Mass Spectrometry, 348 (2013) 1-8. doi:10.1016/j.ijms.2013.02.011

}, url = {http://www.sciencedirect.com/science/article/pii/S1387380613000729}, author = {M Guerra and F. Parente and J P Santos} } @article {8103, title = {Electron impact ionization cross sections of several ionization stages of Kr, Ar and Fe}, journal = {International Journal of Mass Spectrometry}, volume = {348}, year = {2013}, note = {n/a}, month = {Aug 15}, pages = {1-8}, publisher = {Elsevier B.V.}, abstract = {

International Journal of Mass Spectrometry, 348 (2013) 1-8. doi:10.1016/j.ijms.2013.02.011

}, url = {http://www.sciencedirect.com/science/article/pii/S1387380613000729}, author = {M Guerra and F. Parente and J P Santos} } @article {8078, title = {Towards the assignment of the REMPI spectrum of Ph 2O using CIS and TD-DFT methods}, journal = {Molecular Physics}, volume = {111}, number = {21}, year = {2013}, note = {n/a}, month = {Apr 09}, pages = {3311-3319}, abstract = {n/a}, url = {http://www.tandfonline.com/doi/abs/10.1080/00268976.2013.783638}, author = {M Guerra and R. M. Pinto and J P Santos and Paiva, A C S} } @article {2895, title = {K X-Ray Energies and Transition Probabilities for He-, Li- and Be-like Praseodymium ions}, journal = {J. Phys.: Conf. Ser.}, volume = {388}, year = {2012}, note = {

n/a

}, month = {Nov 05}, pages = {152018}, abstract = {

Theoretical transition energies and probabilities for He-, Li and Be-like Praseodymium ions are calcu- lated in the framework of the multi-configuration Dirac-Fock method (MCDF), including QED corrections. These calculated values are compared to recent experimental data obtained in the Livermore SuperEBIT electron beam ion trap facility [1].

}, url = {http://stacks.iop.org/1742-6596/388/i=15/a=152018?key=crossref.8265da6718a145820c69db5780fcba57}, author = {J P Santos and A. M. Costa and M. C. Martins and P. Indelicato and F. Parente} } @article {8150, title = {K X-Ray Energies and Transition Probabilities for He-, Li- and Be-like Praseodymium ions}, journal = {Journal of Physics: Conference Series}, volume = {388}, year = {2012}, note = {n/a}, month = {Nov 05}, pages = {152018}, abstract = {

Theoretical transition energies and probabilities for He-, Li and Be-like Praseodymium ions are calcu- lated in the framework of the multi-configuration Dirac-Fock method (MCDF), including QED corrections. These calculated values are compared to recent experimental data obtained in the Livermore SuperEBIT electron beam ion trap facility [1].

}, url = {http://stacks.iop.org/1742-6596/388/i=15/a=152018?key=crossref.8265da6718a145820c69db5780fcba57}, author = {J P Santos and A. M. Costa and M. C. Martins and P. Indelicato and F. Parente} } @article {2894, title = {New expression for the K-shell ionization}, journal = {J. Phys.: Conf. Ser.}, volume = {388}, year = {2012}, note = {

n/a

}, month = {Nov 05}, pages = {042047}, abstract = {

A new expression for the total K-shell ionization cross section by electron impact based on the rela- tivistic extension of the binary encounter Bethe (RBEB) model, valid from ionization threshold up to relativistic energies, is proposed. The new MRBEB expression is used to calculate the K-shell ionization cross sections by electron impact for the selenium atom. Comparison with all, to our knowledge, available experimental data shows good agreement.

}, url = {http://stacks.iop.org/1742-6596/388/i=4/a=042047?key=crossref.9990322f261af791a8aa6f1bf7557637}, author = {J P Santos and M Guerra and F. Parente} } @article {8143, title = {New expression for the K-shell ionization}, journal = {Journal of Physics: Conference Series}, volume = {388}, year = {2012}, note = {n/a}, month = {Nov 05}, pages = {042047}, abstract = {

A new expression for the total K-shell ionization cross section by electron impact based on the rela- tivistic extension of the binary encounter Bethe (RBEB) model, valid from ionization threshold up to relativistic energies, is proposed. The new MRBEB expression is used to calculate the K-shell ionization cross sections by electron impact for the selenium atom. Comparison with all, to our knowledge, available experimental data shows good agreement.

}, url = {http://stacks.iop.org/1742-6596/388/i=4/a=042047?key=crossref.9990322f261af791a8aa6f1bf7557637}, author = {J P Santos and M Guerra and F. Parente} } @article {3079, title = {Decay of the 1s^{2}2s3p ^{3}P_{0} level in Be-like ions}, journal = {Phys. Rev. A}, volume = {86}, year = {2012}, note = {

n/a

}, month = {Nov}, pages = {052521}, abstract = {

n/a

}, url = {http://link.aps.org/doi/10.1103/PhysRevA.86.052521}, author = {Marques, J. and F. Parente and Costa, A. and Martins, M and P. Indelicato and J P Santos} } @article {8133, title = {Modified binary encounter Bethe model for electron-impact ionization}, journal = {International Journal of Mass Spectrometry}, volume = {313}, year = {2012}, note = {

JPS-Ref52

}, month = {Mar 01}, pages = {1}, publisher = {Elsevier B.V.}, abstract = {

Theoretical expressions for ionization cross sections by electron impact based on the binary encounter Bethe (BEB) model, valid from ionization threshold up to relativistic energies, are proposed.The new modified BEB (MBEB) and its relativistic counterpart (MRBEB) expressions are simpler than the BEB (nonrelativistic and relativistic) expressions because they require only one atomic parameter, namely the binding energy of the electrons to be ionized, and use only one scaling term for the ionization of all sub-shells.The new models are used to calculate the K-, L- and M-shell ionization cross sections by electron impact for several atoms with Z from 6 to 83. Comparisons with all, to the best of our knowledge, available experimental data show that this model is as good or better than other models, with less complexity.

}, url = {http://www.sciencedirect.com/science/article/pii/S138738061100474X}, author = {M Guerra and F. Parente and P. Indelicato and J P Santos} } @article {2899, title = {Modeling praseodymium K X-ray lines in an electron beam ion trap}, journal = {Eur. Phys. J. D }, volume = {66}, year = {2012}, note = {

PTDC/FIS/117606/2010

}, month = {Aug 16}, pages = {202}, abstract = {

We study the most important processes for the creation of excited states in He-like through C- like praseodymium ions from the ions ground configurations, leading to the emission of K X-ray lines. Theoretical values for inner-shell excitation and ionization cross sections, transition probabilities and energies for the deexcitation processes, are calculated in the framework of the multi-configuration Dirac- Fock method, including QED corrections. Using these calculated values, a theoretical Kα X-ray spectrum is obtained, which is compared to recent experimental data obtained in the Livermore Super-EBIT electron beam ion trap facility.

}, url = {http://www.springerlink.com/index/10.1140/epjd/e2012-30049-9}, author = {J P Santos and A. M. Costa and M. C. Martins and F. Parente and P. Indelicato} } @article {8097, title = {Modeling praseodymium K X-ray lines in an electron beam ion trap}, journal = {The European Physical Journal D}, volume = {66}, number = {8}, year = {2012}, note = {

PTDC/FIS/117606/2010 PTDC/FIS/117606/2010

}, month = {Aug 16}, pages = {202}, abstract = {

We study the most important processes for the creation of excited states in He-like through C- like praseodymium ions from the ions ground configurations, leading to the emission of K X-ray lines. Theoretical values for inner-shell excitation and ionization cross sections, transition probabilities and energies for the deexcitation processes, are calculated in the framework of the multi-configuration Dirac- Fock method, including QED corrections. Using these calculated values, a theoretical Kα X-ray spectrum is obtained, which is compared to recent experimental data obtained in the Livermore Super-EBIT electron beam ion trap facility.

}, url = {http://www.springerlink.com/index/10.1140/epjd/e2012-30049-9}, author = {J P Santos and A. M. Costa and M. C. Martins and F. Parente and P. Indelicato} } @article {2902, title = {Modified binary encounter Bethe model for electron-impact ionization}, journal = {Int. J. Mass Spectrom.}, volume = {313}, year = {2012}, note = {

JPS-Ref52

}, month = {Apr 01}, pages = {1}, publisher = {Elsevier B.V.}, abstract = {

Theoretical expressions for ionization cross sections by electron impact based on the binary encounter Bethe (BEB) model, valid from ionization threshold up to relativistic energies, are proposed.
The new modified BEB (MBEB) and its relativistic counterpart (MRBEB) expressions are simpler than the BEB (nonrelativistic and relativistic) expressions because they require only one atomic parameter, namely the binding energy of the electrons to be ionized, and use only one scaling term for the ionization of all sub-shells.
The new models are used to calculate the K-, L- and M-shell ionization cross sections by electron impact for several atoms with Z from 6 to 83. Comparisons with all, to the best of our knowledge, available experimental data show that this model is as good or better than other models, with less complexity.

}, url = {http://www.sciencedirect.com/science/article/pii/S138738061100474X}, author = {M Guerra and F. Parente and P. Indelicato and J P Santos} } @article {2905, title = {Nuclear spin{\textendash}spin constants, rotational g factor and susceptibility of sulphur hexafluoride}, journal = {Mol. Phys.}, volume = {110}, year = {2012}, note = {

doi: 10.1080/00268976.2012.668224

JPS-Ref57

}, pages = {2163}, abstract = {

Following our previous study on spin{\textendash}rotation and shielding constants of the SF6 molecule, the rotational g factor and the magnetic susceptibility are calculated here, using ab initio methods to evaluate the electronic contribution to the nuclear hyperfine constants, and compared with experimental results. It is shown, for the first time, that the electronic component of the rotational g factor is proportional to a constant, which is given by a sum over electronic states. We also evaluate for the SF6 molecule the indirect, or electron-coupled spin{\textendash}spin interaction, theoretically described by Ramsey, and show that it gives non-negligible corrections to direct coupling constants d1 and d2. The contributions of the terms included in this interaction (DSO, PSO, SD and FC) are also analysed.

}, url = {http://www.tandfonline.com/doi/abs/10.1080/00268976.2012.668224}, author = {M. L. Palma and J P Santos} } @article {2903, title = {Tautomerism in 5-aminotetrazole investigated by core-level photoelectron spectroscopy and ΔSCF calculations}, journal = {J. Electron. Spectrosc. Related Phenomena}, volume = {185}, year = {2012}, note = {

JPS-Ref54

}, pages = {13-17}, abstract = {

The C 1s and N 1s photoelectron spectra of gas-phase 5-aminotetrazole (5ATZ) were recorded using synchrotron radiation, with the aim of evaluating 1H/2H tautomer population ratios. The core-electron binding energies (CEBEs) were estimated from computational results, using the delta self-consistent-field ({\OE}{\^\i}SCF) approach. Simulated spectra were generated using these CEBEs and the results from Gaussian-n (Gn, n=1, 2 and 3) and Complete Basis Set (CBS-4M and CBS-Q) methods. Results reveal the almost exclusive predominance of the 2H-tautomer, with a 1H/2H ratio of ca. 0.12/0.88, taken from a gross analysis of the XPS C 1s spectrum, recorded at 365 K.

}, url = {http://www.sciencedirect.com/science/article/pii/S0368204811001356}, author = {R. M. Pinto and A. A. Dias and M. Coreano and de Simone, M. and Giuliano, B. M. and J P Santos and M. L. Costa} } @article {8116, title = {Nuclear spin{\textendash}spin constants, rotational g factor and susceptibility of sulphur hexafluoride}, journal = {Molecular Physics}, volume = {110}, year = {2012}, note = {

doi: 10.1080/00268976.2012.668224JPS-Ref57

}, pages = {2163}, abstract = {

Following our previous study on spin{\textendash}rotation and shielding constants of the SF6 molecule, the rotational g factor and the magnetic susceptibility are calculated here, using ab initio methods to evaluate the electronic contribution to the nuclear hyperfine constants, and compared with experimental results. It is shown, for the first time, that the electronic component of the rotational g factor is proportional to a constant, which is given by a sum over electronic states. We also evaluate for the SF6 molecule the indirect, or electron-coupled spin{\textendash}spin interaction, theoretically described by Ramsey, and show that it gives non-negligible corrections to direct coupling constants d1 and d2. The contributions of the terms included in this interaction (DSO, PSO, SD and FC) are also analysed.

}, url = {http://www.tandfonline.com/doi/abs/10.1080/00268976.2012.668224}, author = {M. L. Palma and J P Santos} } @article {8146, title = {Tautomerism in 5-aminotetrazole investigated by core-level photoelectron spectroscopy and ΔSCF calculations}, journal = {Journal of Electron Spectroscopy and Related Phenomena}, volume = {185}, year = {2012}, note = {

JPS-Ref54

}, pages = {13-17}, abstract = {

The C 1s and N 1s photoelectron spectra of gas-phase 5-aminotetrazole (5ATZ) were recorded using synchrotron radiation, with the aim of evaluating 1H/2H tautomer population ratios. The core-electron binding energies (CEBEs) were estimated from computational results, using the delta self-consistent-field ({\OE}{\^\i}SCF) approach. Simulated spectra were generated using these CEBEs and the results from Gaussian-n (Gn, n=1, 2 and 3) and Complete Basis Set (CBS-4M and CBS-Q) methods. Results reveal the almost exclusive predominance of the 2H-tautomer, with a 1H/2H ratio of ca. 0.12/0.88, taken from a gross analysis of the XPS C 1s spectrum, recorded at 365 K.

}, url = {http://www.sciencedirect.com/science/article/pii/S0368204811001356}, author = {R. M. Pinto and A. A. Dias and Coreno, M. and de Simone, M. and Giuliano, B. M. and J P Santos and M. L. Costa} } @article {8112, title = {Tautomerism in 5-methyltetrazole investigated by core-level photoelectron spectroscopy and ΔSCF calculations}, journal = {Chemical Physics Letters}, volume = {516}, number = {4-6}, year = {2011}, note = {

JPS-Ref47

}, month = {Nov 18}, pages = {149-153}, publisher = {Elsevier B.V.}, abstract = {

Chemical Physics Letters, 516 (2011) 149-153. doi:10.1016/j.cplett.2011.10.001

}, url = {http://dx.doi.org/10.1016/j.cplett.2011.10.001}, author = {R. M. Pinto and A. A. Dias and Coreno, M. and de Simone, M. and Giuliano, B. M. and J P Santos and M. L. Costa} } @article {193, title = {Calculation of two-photon decay rates of hydrogen-like ions by using B-polynomials}, journal = {Journal of Physics A: Mathematical and Theoretical}, volume = {44}, number = {24}, year = {2011}, pages = {245302}, abstract = {A new approach is laid out to investigate two-photon atomic transitions. It is based on the application of the finite-basis solutions constructed from the Bernstein polynomial (B-polynomial) sets. We show that such an approach provides a very promising route for the relativistic second-order (and even higher-order) calculations since it allows for analytical evaluation of the involved matrices elements. In order to illustrate possible applications of the method and to verify its accuracy, detailed calculations are performed for the 2 s 1/2 {\quotesinglbase}{\"U}{\'\i} 1 s 1/2 transition in neutral hydrogen and hydrogen-like ions, which are compared with the theoretical predictions based on the well-established B-spline basis-set approach.}, doi = {DOI: 10.1088/1751-8113/44/24/245302}, url = {http://stacks.iop.org/1751-8121/44/i=24/a=245302}, author = {P Amaro and A. Surzhykov and F. Parente and P. Indelicato and J P Santos} } @article {8139, title = {Calculation of two-photon decay rates of hydrogen-like ions by using B-polynomials}, journal = {Journal of Physics A: Mathematical and Theoretical}, volume = {44}, number = {24}, year = {2011}, note = {

Webpage CFA-FCTUNLJPS-Ref50

}, pages = {245302}, abstract = {

A new approach is laid out to investigate two-photon atomic transitions. It is based on the application of the finite-basis solutions constructed from the Bernstein polynomial (B-polynomial) sets. We show that such an approach provides a very promising route for the relativistic second-order (and even higher-order) calculations since it allows for analytical evaluation of the involved matrices elements. In order to illustrate possible applications of the method and to verify its accuracy, detailed calculations are performed for the 2 s 1/2 {\quotesinglbase}{\"U}{\'\i} 1 s 1/2 transition in neutral hydrogen and hydrogen-like ions, which are compared with the theoretical predictions based on the well-established B-spline basis-set approach.

}, url = {http://stacks.iop.org/1751-8121/44/i=24/a=245302}, author = {P Amaro and A. Surzhykov and F. Parente and P. Indelicato and J P Santos} } @article {3767, title = {K X-Ray Energies and Transition Probabilities for He-, Li- and Be-like Praseodymium ions}, journal = {Journal of Physics: Conference Series}, volume = {Accepted}, year = {2011}, author = {J P Santos and A. M. Costa and M. C. Martins and P. Indelicato and F. Parente} } @article {791, title = {Modified binary encounter Bethe model for electron-impact ionization}, journal = {International Journal of Mass Spectrometry}, volume = {Accepted}, year = {2011}, note = {n/a}, abstract = {

Theoretical expressions for ionization cross sections by electron impact based on the binary encounter Bethe (BEB) model, valid from ionization threshold up to relativistic energies, are proposed.The new modified BEB (MBEB) and its relativistic counterpart (MRBEB) expressions are simpler than the BEB (nonrelativistic and relativistic) expressions because they require only one atomic parameter, namely the binding energy of the electrons to be ionized, and use only one scaling term for the ionization of all sub-shells.The new models are used to calculate the K-, L- and M-shell ionization cross sections by electron impact for several atoms with Z from 6 to 83.Comparisons with all, to the best of our knowledge, available experimental data show that this model is as good or better than other models, with less complexity.

}, keywords = {Electron Impact, Cross sections, K-shell, L-shell, M-shell}, author = {M Guerra and F. Parente and P. Indelicato and J P Santos} } @article {3766, title = {New expression for the K-shell ionization}, journal = {Journal of Physics: Conference Series}, volume = {Accepted}, year = {2011}, author = {J P Santos and M Guerra and F. Parente} } @article {708, title = {Production and decay of chlorine ion excited species in an electron cyclotron resonance ion source plasma}, journal = {Physica Scripta}, volume = {T144}, year = {2011}, note = {

Webpage CFA-FCTUNL

}, pages = {014005}, abstract = {

The most important processes for the creation of chlorine ion excited states from the ground configurations of Cl 10+ to Cl 15+ ions in an electron cyclotron resonance ion source, leading to the emission of K x-ray lines, were studied. Theoretical values for inner-shell excitation and ionization cross-sections, including double KL and triple KLL ionization, transition probabilities and energies for the de-excitation processes, were calculated in the framework of the multi-configuration Dirac{\quotesinglbase}{\"A}{\`\i}Fock method. With reasonable assumptions about the electron energy distribution, a theoretical K{\OE}{\textpm} x-ray spectrum was obtained, which was then compared with recent experimental data.

}, isbn = {1402-4896}, url = {http://stacks.iop.org/1402-4896/2011/i=T144/a=014005}, author = {J P Santos and M. C. Martins and A. M. Costa and J. P. Marques and P. Indelicato and F. Parente} } @article {8073, title = {Production and decay of chlorine ion excited species in an electron cyclotron resonance ion source plasma}, journal = {Physica Scripta}, volume = {T144}, year = {2011}, note = {

Webpage CFA-FCTUNLJPS-Ref49

}, pages = {014005}, abstract = {

The most important processes for the creation of chlorine ion excited states from the ground configurations of Cl 10+ to Cl 15+ ions in an electron cyclotron resonance ion source, leading to the emission of K x-ray lines, were studied. Theoretical values for inner-shell excitation and ionization cross-sections, including double KL and triple KLL ionization, transition probabilities and energies for the de-excitation processes, were calculated in the framework of the multi-configuration Dirac{\quotesinglbase}{\"A}{\`\i}Fock method. With reasonable assumptions about the electron energy distribution, a theoretical K{\OE}{\textpm} x-ray spectrum was obtained, which was then compared with recent experimental data.

}, url = {http://stacks.iop.org/1402-4896/2011/i=T144/a=014005}, author = {J P Santos and M. C. Martins and A. M. Costa and J. P. Marques and P. Indelicato and F. Parente} } @article {705, title = {Relativistic transition wavelenghts and probabilities for spectral lines of Ne II}, journal = {The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics}, volume = {63}, number = {1}, year = {2011}, note = {

Webpage CFA-FCTUNL

}, pages = {89-96}, publisher = {Springer Berlin / Heidelberg}, abstract = {

Transition wavelengths and probabilities for several 2 p 4 3 p -2 p 4 3 s and 2 p 4 3 d -2 p 4 3 p lines in fluorine-like neon ion (NeII) have been calculated within the multiconfiguration Dirac-Fock (MCDF) method with quantum electrodynamics (QED) corrections. The results are compared with all existing experimental and theoretical data.

}, keywords = {Physics and Astronomy}, isbn = {1434-6060}, url = {http://dx.doi.org/10.1140/epjd/e2011-10715-2}, author = {Santos, J. and Costa, A. and Madruga, C. and F. Parente and P. Indelicato} } @article {8071, title = {Relativistic transition wavelenghts and probabilities for spectral lines of Ne II}, journal = {The European Physical Journal D}, volume = {63}, number = {1}, year = {2011}, note = {

Webpage CFA-FCTUNLJPS-Ref48The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics

}, pages = {89-96}, publisher = {Springer Berlin / Heidelberg}, abstract = {

Transition wavelengths and probabilities for several 2 p 4 3 p -2 p 4 3 s and 2 p 4 3 d -2 p 4 3 p lines in fluorine-like neon ion (NeII) have been calculated within the multiconfiguration Dirac-Fock (MCDF) method with quantum electrodynamics (QED) corrections. The results are compared with all existing experimental and theoretical data.

}, url = {http://dx.doi.org/10.1140/epjd/e2011-10715-2}, author = {J P Santos and Costa, A. and Madruga, C. and F. Parente and P. Indelicato} } @article {702, title = {Tautomerism in 5-methyltetrazole investigated by core-level photoelectron spectroscopy and {\OE}{\^\i}SCF calculations}, journal = {Chemical Physics Letters}, volume = {516}, year = {2011}, note = {

Webpage CFA-FCTUNL

}, pages = {149{\textendash}153}, abstract = {

The relative populations of the 1H- and 2H-tautomer of gas-phase 5-methyltetrazole (5MTZ) have been assessed through core-level photoelectron spectroscopy, and compared with the results obtained from Gaussian-n (Gn, n\&$\#$xa0;=\&$\#$xa0;1, 2 and 3) and Complete Basis Set methods (CBS-4M and CBS-Q). The C 1s and N 1s core{\quotesinglbase}{\"A}{\`\i}electron binding energies (CEBEs) for each ionization site of both tautomers have been computed using the {\OE}{\^\i}self-consistent-field ({\OE}{\^\i}SCF) approach. The C 1s and N 1s XPS spectra, obtained at 313\&$\#$xa0;K, yield a 1H/2H tautomer ratio of ca. 0.16/0.84 and 0.21/0.79, respectively.

}, isbn = {0009-2614}, url = {http://www.sciencedirect.com/science/article/pii/S0009261411012371}, author = {R. M. Pinto and A. A. Dias and Coreno, M. and de Simone, M. and Giuliano, B. M. and J P Santos and M. L. Costa} } @article {8077, title = {Tautomerism in 5-methyltetrazole investigated by core-level photoelectron spectroscopy and ΔSCF calculations}, journal = {Chemical Physics Letters}, volume = {516}, year = {2011}, note = {

Webpage CFA-FCTUNL

}, pages = {149{\textendash}153}, abstract = {

The relative populations of the 1H- and 2H-tautomer of gas-phase 5-methyltetrazole (5MTZ) have been assessed through core-level photoelectron spectroscopy, and compared with the results obtained from Gaussian-n (Gn, n\&$\#$xa0;=\&$\#$xa0;1, 2 and 3) and Complete Basis Set methods (CBS-4M and CBS-Q). The C 1s and N 1s core{\quotesinglbase}{\"A}{\`\i}electron binding energies (CEBEs) for each ionization site of both tautomers have been computed using the {\OE}{\^\i}self-consistent-field ({\OE}{\^\i}SCF) approach. The C 1s and N 1s XPS spectra, obtained at 313\&$\#$xa0;K, yield a 1H/2H tautomer ratio of ca. 0.16/0.84 and 0.21/0.79, respectively.

}, url = {http://www.sciencedirect.com/science/article/pii/S0009261411012371}, author = {R. M. Pinto and A. A. Dias and Coreno, M. and de Simone, M. and Giuliano, B. M. and J P Santos and M. L. Costa} } @article {198, title = {Angular correlations in the two-photon decay of heliumlike heavy ions}, journal = {Physical Review A}, volume = {81}, number = {4}, year = {2010}, note = {Copyright (C) 2010 The American Physical Society Please report any problems to prola@aps.org PRA}, pages = {042510}, abstract = {The two-photon decay of heavy, helium-like ions is investigated based on second-order perturbation theory and Dirac{\textquoteright}s relativistic equation. Special attention has been paid to the angular emission of the two photons (i.e., how the angular correlation function depends on the shell structure of the ions in their initial and final states). Moreover, the effects from the (electric and magnetic) nondipole terms in the expansion of the electron-photon interaction are discussed. Detailed calculations have been carried out for the two-photon decay of the 1s2s1S0, 1s2s3S1, and 1s2p3P0 states of helium-like Xe52+, Au77+, and U90+ ions.}, keywords = {31.30.jc, 32.80.Wr, PACS: 31.10.+z}, doi = {DOI: 10.1103/PhysRevA.81.042510}, url = {http://link.aps.org/doi/10.1103/PhysRevA.81.042510}, author = {A. Surzhykov and A. Volotka and F. Fratini and J P Santos and P. Indelicato and G. Plunien and Th St{\"o}hlker and S. Fritzsche} } @article {8070, title = {Angular correlations in the two-photon decay of heliumlike heavy ions}, journal = {Physical Review A}, volume = {81}, number = {4}, year = {2010}, note = {

Copyright (C) 2010 The American Physical SocietyPlease report any problems to prola@aps.orgPRAWebpage CFA-FCTUNLJPS-Ref44

}, pages = {042510}, publisher = {American Physical Society}, abstract = {

The two-photon decay of heavy, helium-like ions is investigated based on second-order perturbation theory and Dirac{\textquoteright}s relativistic equation. Special attention has been paid to the angular emission of the two photons (i.e., how the angular correlation function depends on the shell structure of the ions in their initial and final states). Moreover, the effects from the (electric and magnetic) nondipole terms in the expansion of the electron-photon interaction are discussed. Detailed calculations have been carried out for the two-photon decay of the 1s2s1S0, 1s2s3S1, and 1s2p3P0 states of helium-like Xe52+, Au77+, and U90+ ions.

}, url = {http://link.aps.org/doi/10.1103/PhysRevA.81.042510}, author = {A. Surzhykov and A. Volotka and F. Fratini and J P Santos and P. Indelicato and G. Plunien and Th St{\"o}hlker and S. Fritzsche} } @article {195, title = {Computational study on the ionization energies of benzyl azide and its methyl derivatives}, journal = {Journal of Molecular Structure: THEOCHEM}, volume = {948}, number = {1-3}, year = {2010}, pages = {15-20}, abstract = {Ionization energies of benzyl azide (BA), C6H5CH2N3, its methyl derivatives, 2-, 3- and 4-methyl benzyl azide and (1-azidoethyl)benzene (2-, 3- and 4-MBA and 1-AEB), (CH3)C6H4CH2 N3, have been calculated with several basis sets, with M{\textasciimacron}ller-Plesset and Hartree-Fock methods. The data are compared to the ionizations energies obtained from HeI photoelectron spectroscopy (UVPES) experiments, in order to support the correct assignment of the bands. The nature and character of the molecular orbitals are also discussed.}, keywords = {Ab initio Ionization energy Benzyl azide Photoelectron spectroscopy}, url = {http://www.sciencedirect.com/science/article/B6TGT-4YDT3SS-1/2/5a8220b271efdcb2d81ee68dfcd0d0a7}, author = {R. M. Pinto and A. A. Dias and M. L. Costa and J P Santos} } @article {8155, title = {Computational study on the ionization energies of benzyl azide and its methyl derivatives}, journal = {Journal of Molecular Structure: THEOCHEM}, volume = {948}, number = {1-3}, year = {2010}, note = {

Webpage CFA-FCTUNLJPS-Ref43

}, pages = {15-20}, type = {doi: DOI: 10.1016/j.theochem.2010.02.011}, abstract = {

Ionization energies of benzyl azide (BA), C6H5CH2N3, its methyl derivatives, 2-, 3- and 4-methyl benzyl azide and (1-azidoethyl)benzene (2-, 3- and 4-MBA and 1-AEB), (CH3)C6H4CH2 N3, have been calculated with several basis sets, with M{\textasciimacron}ller-Plesset and Hartree-Fock methods. The data are compared to the ionizations energies obtained from HeI photoelectron spectroscopy (UVPES) experiments, in order to support the correct assignment of the bands. The nature and character of the molecular orbitals are also discussed.

}, url = {http://www.sciencedirect.com/science/article/B6TGT-4YDT3SS-1/2/5a8220b271efdcb2d81ee68dfcd0d0a7}, author = {R. M. Pinto and A. A. Dias and M. L. Costa and J P Santos} } @article {197, title = {Study of selected benzyl azides by UV photoelectron spectroscopy and mass spectrometry}, journal = {Journal of Molecular Structure}, volume = {980}, number = {1-3}, year = {2010}, pages = {163-171}, abstract = {Benzyl azide and the three methylbenzyl azides were synthesized and characterized by mass spectrometry (MS) and ultraviolet photoelectron spectroscopy (UVPES). The electron ionization fragmentation mechanisms for benzyl azide and their methyl derivatives were studied by accurate mass measurements and linked scans at constant B/E. For benzyl azide, in order to clarify the fragmentation mechanism, labelling experiments were performed. From the mass analysis of methylbenzyl azides isomers it was possible to differentiate the isomers ortho, meta and para. The abundance and nature of the ions resulting from the molecular ion fragmentation, for the three distinct isomers of substituted benzyl azides, were rationalized in terms of the electronic properties of the substituent. Concerning the para-isomer, IRC calculations were performed at UHF/6-31G(d) level. The photoionization study of benzyl azide, with He(I) radiation, revealed five bands in the 8-21~eV ionization energies region. From every photoelectron spectrum of methylbenzyl azides isomers it has been identified seven bands, on the same range as the benzyl azide. Interpretation of the photoelectron spectra was accomplished applying Koopmans{\textquoteright} theorem to the SCF orbital energies obtained at HF/6-311++G(d,~p) level.}, keywords = {Benzyl azides UVPES EIMS IRC calculations}, doi = {DOI: 10.1016/j.molstruc.2010.07.009}, url = {http://www.sciencedirect.com/science/article/B6TGS-50HYGG6-1/2/4382c3d63371e36f8393d336f3551506}, author = {R. M. Pinto and R. I. Olariu and J. Lameiras and F. T. Martins and A. A. Dias and G. J. Langley and P. Rodrigues and C. D. Maycock and J P Santos and M. F. Duarte and M. T. Fernandez and M. L. Costa} } @article {8049, title = {Study of selected benzyl azides by UV photoelectron spectroscopy and mass spectrometry}, journal = {Journal of Molecular Structure}, volume = {980}, number = {1-3}, year = {2010}, note = {

Webpage CFA-FCTUNLJPS-Ref42

}, pages = {163-171}, abstract = {

Benzyl azide and the three methylbenzyl azides were synthesized and characterized by mass spectrometry (MS) and ultraviolet photoelectron spectroscopy (UVPES). The electron ionization fragmentation mechanisms for benzyl azide and their methyl derivatives were studied by accurate mass measurements and linked scans at constant B/E. For benzyl azide, in order to clarify the fragmentation mechanism, labelling experiments were performed. From the mass analysis of methylbenzyl azides isomers it was possible to differentiate the isomers ortho, meta and para. The abundance and nature of the ions resulting from the molecular ion fragmentation, for the three distinct isomers of substituted benzyl azides, were rationalized in terms of the electronic properties of the substituent. Concerning the para-isomer, IRC calculations were performed at UHF/6-31G(d) level. The photoionization study of benzyl azide, with He(I) radiation, revealed five bands in the 8-21~eV ionization energies region. From every photoelectron spectrum of methylbenzyl azides isomers it has been identified seven bands, on the same range as the benzyl azide. Interpretation of the photoelectron spectra was accomplished applying Koopmans\' theorem to the SCF orbital energies obtained at HF/6-311++G(d,~p) level.

}, url = {http://www.sciencedirect.com/science/article/B6TGS-50HYGG6-1/2/4382c3d63371e36f8393d336f3551506}, author = {R. M. Pinto and R. I. Olariu and J. Lameiras and F. T. Martins and A. A. Dias and G. J. Langley and P. Rodrigues and C. D. Maycock and J P Santos and M. F. Duarte and M. T. Fernandez and M. L. Costa} } @article {196, title = {X-ray-spectroscopy analysis of electron-cyclotron-resonance ion-source plasmas}, journal = {Physical Review A}, volume = {82}, number = {6}, year = {2010}, note = {Copyright (C) 2010 The American Physical Society Please report any problems to prola@aps.org PRA}, pages = {062516}, abstract = {Analysis of x-ray spectra emitted by highly charged ions in an electron-cyclotron-resonance ion source (ECRIS) may be used as a tool to estimate the charge-state distribution (CSD) in the source plasma. For that purpose, knowledge of the electron energy distribution in the plasma, as well as the most important processes leading to the creation and de-excitation of ionic excited states are needed. In this work we present a method to estimate the ion CSD in an ECRIS through the analysis of the x-ray spectra emitted by the plasma. The method is applied to the analysis of a sulfur ECRIS plasma.}, keywords = {32.70.Fw, PACS: 32.70.-n}, doi = {DOI: 10.1103/PhysRevA.82.062516}, url = {http://link.aps.org/doi/10.1103/PhysRevA.82.062516}, author = {J P Santos and A. M. Costa and J. P. Marques and M. C. Martins and P. Indelicato and F. Parente} } @article {8101, title = {X-ray-spectroscopy analysis of electron-cyclotron-resonance ion-source plasmas}, journal = {Physical Review A}, volume = {82}, number = {6}, year = {2010}, note = {

Copyright (C) 2010 The American Physical SocietyPlease report any problems to prola@aps.orgPRAWebpage CFA-FCTUNLJPS-Ref41

}, pages = {062516}, publisher = {American Physical Society}, abstract = {

Analysis of x-ray spectra emitted by highly charged ions in an electron-cyclotron-resonance ion source (ECRIS) may be used as a tool to estimate the charge-state distribution (CSD) in the source plasma. For that purpose, knowledge of the electron energy distribution in the plasma, as well as the most important processes leading to the creation and de-excitation of ionic excited states are needed. In this work we present a method to estimate the ion CSD in an ECRIS through the analysis of the x-ray spectra emitted by the plasma. The method is applied to the analysis of a sulfur ECRIS plasma.

}, url = {http://link.aps.org/doi/10.1103/PhysRevA.82.062516}, author = {J P Santos and A. M. Costa and J. P. Marques and M. C. Martins and P. Indelicato and F. Parente} } @article {199, title = {Electron impact ionization of atomic target inner-shells}, journal = {Journal of Physics: Conference Series}, volume = {194}, number = {4}, year = {2009}, pages = {042047}, abstract = {There is a need for reliable theoretical methods to calculate electron-impact total ionization cross sections for the large number of neutral atoms and ions with open shell structures. These cross sections are used in a wide range of scientific and industrial applications, such as astrophysical plasmas, atmospheric science, X-ray lasers, magnetic fusion, radiation physics, semiconductor fabrication, accelerator physics and tumor therapy physics. The binary-encounter-Bethe (BEB) model [1], using an analytic formula that requires only two atomic constants, the binding energy and kinetic energy of the electrons, generates direct ionization cross sections for any neutral atom (or molecule), which are reliable in intensity (15\%) and shape from the ionization threshold to a few keV in the incident energy [3], or to thousands keV if we consider its relativistic version(RBEB) [2]. In this work we present K- and L-shell ionization cross sections calculations for heavy atoms.}, doi = {DOI: 10.1088/1742-6596/194/4/042047}, url = {http://stacks.iop.org/1742-6596/194/042047}, author = {M Guerra and F. Parente and J P Santos} } @article {8050, title = {Electron impact ionization of atomic target inner-shells}, journal = {Journal of Physics: Conference Series}, volume = {194}, number = {4}, year = {2009}, note = {

Webpage CFA-FCTUNLJPS-Ref40

}, pages = {042047}, abstract = {

There is a need for reliable theoretical methods to calculate electron-impact total ionization cross sections for the large number of neutral atoms and ions with open shell structures. These cross sections are used in a wide range of scientific and industrial applications, such as astrophysical plasmas, atmospheric science, X-ray lasers, magnetic fusion, radiation physics, semiconductor fabrication, accelerator physics and tumor therapy physics. The binary-encounter-Bethe (BEB) model [1], using an analytic formula that requires only two atomic constants, the binding energy and kinetic energy of the electrons, generates direct ionization cross sections for any neutral atom (or molecule), which are reliable in intensity (15\%) and shape from the ionization threshold to a few keV in the incident energy [3], or to thousands keV if we consider its relativistic version(RBEB) [2]. In this work we present K- and L-shell ionization cross sections calculations for heavy atoms.

}, url = {http://stacks.iop.org/1742-6596/194/042047}, author = {M Guerra and F. Parente and J P Santos} } @article {201, title = {Production and decay of sulfur excited species in an electron-cyclotron-resonance ion-source plasma}, journal = {Physical Review A (Atomic, Molecular, and Optical Physics)}, volume = {80}, number = {3}, year = {2009}, pages = {032501}, abstract = {The most important processes for the creation of S12+ to S14+ ions excited states from the ground configurations of S9+ to S14+ ions in an electron cyclotron resonance ion source, leading to the emission of K x-ray lines, are studied. Theoretical values for inner-shell excitation and ionization cross sections, including double-KL and triple-KLL ionizations, transition probabilities and energies for the de-excitation processes, are calculated in the framework of the multiconfiguration Dirac-Fock method. With reasonable assumptions about the electron energy distribution, a theoretical Kalpha x-ray spectrum is obtained, which is compared to recent experimental data.}, keywords = {Dirac-Fock calculations excited states ground states inner-shell ionisation plasma sources plasma X-ray sources positive ions radiative lifetimes sulphur X-ray spectra}, doi = {DOI: 10.1103/PhysRevA.80.032501}, url = {http://link.aps.org/abstract/PRA/v80/e032501}, author = {M. C. Martins and J. P. Marques and A. M. Costa and J P Santos and F. Parente and S. Schlesser and E.-O. Le Bigot and P. Indelicato} } @article {8106, title = {Production and decay of sulfur excited species in an electron-cyclotron-resonance ion-source plasma}, journal = {Physical Review A}, volume = {80}, number = {3}, year = {2009}, note = {

Webpage CFA-FCTUNLJPS-Ref37

}, pages = {032501}, publisher = {APS}, abstract = {

The most important processes for the creation of S12+ to S14+ ions excited states from the ground configurations of S9+ to S14+ ions in an electron cyclotron resonance ion source, leading to the emission of K x-ray lines, are studied. Theoretical values for inner-shell excitation and ionization cross sections, including double-KL and triple-KLL ionizations, transition probabilities and energies for the de-excitation processes, are calculated in the framework of the multiconfiguration Dirac-Fock method. With reasonable assumptions about the electron energy distribution, a theoretical Kalpha x-ray spectrum is obtained, which is compared to recent experimental data.

}, url = {http://link.aps.org/abstract/PRA/v80/e032501}, author = {M. C. Martins and J. P. Marques and A. M. Costa and J P Santos and F. Parente and S. Schlesser and Le Bigot, E. O. and P. Indelicato} } @article {202, title = {Resonance effects on the two-photon emission from hydrogenic ions}, journal = {Physical Review A (Atomic, Molecular, and Optical Physics)}, volume = {79}, number = {6}, year = {2009}, pages = {062504}, abstract = {A theoretical study of the all two-photon transitions from initial bound states with ni=2,3 in hydrogenic ions is presented. High-precision values of relativistic decay rates for ions with nuclear charge in the range 1<=Z<=92 are obtained through the use of finite basis sets for the Dirac equation constructed from B splines. We also report the spectral (energy) distributions of several resonant transitions, which exhibit interesting structures, such as zeros in the emission spectrum, indicating that two-photon emission is strongly suppressed at certain frequencies. We compare two different approaches (the line profile approach and the QED approach based on the analysis of the relativistic two-loop self-energy) to regularize the resonant contribution to the decay rate. Predictions for the pure two-photon contributions obtained in these approaches are found to be in good numerical agreement.}, keywords = {bound states Dirac equation quantum electrodynamics radiative lifetimes two-photon processes}, doi = {DOI: 10.1103/PhysRevA.79.062504}, url = {http://link.aps.org/abstract/PRA/v79/e06250}, author = {P Amaro and J P Santos and F. Parente and A. Surzhykov and P. Indelicato} } @article {8141, title = {Resonance effects on the two-photon emission from hydrogenic ions}, journal = {Physical Review A}, volume = {79}, number = {6}, year = {2009}, note = {

Webpage CFA-FCTUNLJPS-Ref36

}, pages = {062504}, abstract = {

A theoretical study of the all two-photon transitions from initial bound states with ni=2,3 in hydrogenic ions is presented. High-precision values of relativistic decay rates for ions with nuclear charge in the range 1\<=Z\<=92 are obtained through the use of finite basis sets for the Dirac equation constructed from B splines. We also report the spectral (energy) distributions of several resonant transitions, which exhibit interesting structures, such as zeros in the emission spectrum, indicating that two-photon emission is strongly suppressed at certain frequencies. We compare two different approaches (the line profile approach and the QED approach based on the analysis of the relativistic two-loop self-energy) to regularize the resonant contribution to the decay rate. Predictions for the pure two-photon contributions obtained in these approaches are found to be in good numerical agreement.

}, url = {http://journals.aps.org/pra/abstract/10.1103/PhysRevA.79.062504}, author = {P Amaro and J P Santos and F. Parente and A. Surzhykov and P. Indelicato} } @article {8113, title = {Theoretical study of the molecular properties of methyl 2-azidopropionate and methyl 3-azidopropionate}, journal = {Journal of Molecular Structure: THEOCHEM}, volume = {894}, number = {1-3}, year = {2009}, note = {

doi: DOI: 10.1016/j.theochem.2008.10.007Webpage CFA-FCTUNL

}, pages = {80-87}, abstract = {

An extensive conformational analysis was carried at ab initio and DFT levels of theory on two molecules - methyl 2-azidopropionate (N3CH3CHCOOCH3) and methyl 3-azidopropionate (N3CH2CH2COOCH3). In each case, the lowest energy conformers were characterized and the energy barriers between them were estimated. Ionization energies and vibrational frequencies were also computed, in order to support future spectroscopic studies with ultraviolet photoelectron spectroscopy (UVPES) and matrix isolation infrared spectroscopy (Matrix Isolation FTIR).

}, url = {http://www.sciencedirect.com/science/article/B6TGT-4TPHRHP-2/2/bf3660141ac174abe19b12316c4366b3}, author = {R. M. Pinto and A. A. Dias and M. L. Costa} } @article {206, title = {Ionisation of phosphorus, arsenic, antimony, and bismuth by electron impact}, journal = {The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics}, volume = {47}, number = {3}, year = {2008}, pages = {339-350}, abstract = {Abstract.\ \ Total ionization cross sections of neutral phosphorus, arsenic, antimony, and bismuth atoms by electron impact are reported and compared to the only available experimental results by Freund et\ al. [Phys. Rev. A 41, 3575 (1990)]. These calculations take into account the possibilities that some target atoms used in the experiments were in metastable states close to the ground state, the excitation-autoionization of nsnp4 excited states may be substantial, and the ions produced in experiments may be in excited, low-lying metastable states. The cross sections for direct ionization calculations are based on the BEB model by Kim and Rudd [Phys. Rev. A 50, 3954 (1994)]. Plane-wave Born cross sections scaled by the method developed by Kim [Phys. Rev. A 64, 3954 032713 (2001)] are used to determine the contributions from excitation-autoionization. The combination of the BEB model and the scaled Born cross sections is in agreement with the experimental data by Freund et\ al. These theoretical data are useful to experimentalists and can be used to complete data tables needed for plasma or astrophysical studies.}, doi = {DOI: 10.1140/epjd/e2008-00063-9}, url = {http://www.springerlink.com/content/c83871050n3g0w53/}, author = {J P Santos and F. Parente} } @article {8065, title = {Ionisation of phosphorus, arsenic, antimony, and bismuth by electron impact}, journal = {The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics}, volume = {47}, number = {3}, year = {2008}, note = {

JPS-Ref35

}, pages = {339-350}, abstract = {

Abstract.\&nbsp;\&nbsp;Total ionization cross sections of neutral phosphorus, arsenic, antimony, and bismuth atoms by electron impact are reported and compared to the only available experimental results by Freund et\&nbsp;al. [Phys. Rev. A 41, 3575 (1990)]. These calculations take into account the possibilities that some target atoms used in the experiments were in metastable states close to the ground state, the excitation-autoionization of nsnp4 excited states may be substantial, and the ions produced in experiments may be in excited, low-lying metastable states. The cross sections for direct ionization calculations are based on the BEB model by Kim and Rudd [Phys. Rev. A 50, 3954 (1994)]. Plane-wave Born cross sections scaled by the method developed by Kim [Phys. Rev. A 64, 3954 032713 (2001)] are used to determine the contributions from excitation-autoionization. The combination of the BEB model and the scaled Born cross sections is in agreement with the experimental data by Freund et\&nbsp;al. These theoretical data are useful to experimentalists and can be used to complete data tables needed for plasma or astrophysical studies.

}, url = {http://www.springerlink.com/content/c83871050n3g0w53/}, author = {J P Santos and F. Parente} } @article {205, title = {Spin-rotation and nuclear shielding constants of sulfur hexafluoride}, journal = {Molecular Physics}, volume = {106}, number = {9-10}, year = {2008}, pages = {1241-1247}, abstract = {We present a first theoretical determination of the hyperfine coupling constants of a spherical top molecule using ab initio methods. The scalar and tensorial contributions to the spin-rotation constants and the diamagnetic and paramagnetic contributions to the nuclear shielding constant are calculated for the 32SF6 molecule. The corrections to the spin-rotation constants due to nuclear Thomas precession are evaluated and discussed. Our results are compared with previously reported experimental values.}, doi = {DOI: 10.1080/00268970802112145}, url = {http://www.informaworld.com/10.1080/00268970802112145}, author = {M. L. Palma and J P Santos} } @article {8084, title = {Spin-rotation and nuclear shielding constants of sulfur hexafluoride}, journal = {Molecular Physics}, volume = {106}, number = {9-10}, year = {2008}, note = {

JPS-Ref34

}, pages = {1241-1247}, abstract = {

We present a first theoretical determination of the hyperfine coupling constants of a spherical top molecule using \<i\>ab initio\</i\> methods. The scalar and tensorial contributions to the spin-rotation constants and the diamagnetic and paramagnetic contributions to the nuclear shielding constant are calculated for the \<sup\>32\</sup\>SF\<sub\>6\</sub\> molecule. The corrections to the spin-rotation constants due to nuclear Thomas precession are evaluated and discussed. Our results are compared with previously reported experimental values.

}, url = {http://www.informaworld.com/10.1080/00268970802112145}, author = {M. L. Palma and J P Santos} } @article {204, title = {X-ray spectra emitted by Cl14+ ions in ECRIS plasmas}, journal = {Vacuum}, volume = {82}, number = {12}, year = {2008}, pages = {1522-1524}, abstract = {We study the contribution of the most important processes leading to the creation of excited states of Cl14+ ions from the ground configurations of Cl ions in an Electron Cyclotron Resonance Ion Source (ECRIS), which lead to the emission of K X-ray lines. Theoretical values for inner-shell excitation, K and KL ionization cross-sections, and energies and transition probabilities for the de-excitation processes are calculated in the framework of the Multi-Configuration Dirac-Fock (MCDF) method. With reasonable assumptions about the electron energy distribution, a theoretical K[alpha] X-ray spectrum is obtained, which reproduces closely a recent experimental result.}, keywords = {Atomic transitions energies and probabilities X-rays Ions Plasma ECRIS}, doi = {DOI: 10.1016/j.vacuum.2008.03.044}, url = {http://www.sciencedirect.com/science/article/B6TW4-4S7J5BD-1/2/a782372850632e3a054bae3940737471}, author = {J P Santos and M. C. Martins and A. M. Costa and P. Indelicato and F. Parente} } @article {8056, title = {X-ray spectra emitted by Cl14+ ions in ECRIS plasmas}, journal = {Vacuum}, volume = {82}, number = {12}, year = {2008}, note = {

JPS-Ref33

}, pages = {1522-1524}, abstract = {

We study the contribution of the most important processes leading to the creation of excited states of Cl14+ ions from the ground configurations of Cl ions in an Electron Cyclotron Resonance Ion Source (ECRIS), which lead to the emission of K X-ray lines. Theoretical values for inner-shell excitation, K and KL ionization cross-sections, and energies and transition probabilities for the de-excitation processes are calculated in the framework of the Multi-Configuration Dirac-Fock (MCDF) method. With reasonable assumptions about the electron energy distribution, a theoretical K[alpha] X-ray spectrum is obtained, which reproduces closely a recent experimental result.

}, url = {http://www.sciencedirect.com/science/article/B6TW4-4S7J5BD-1/2/a782372850632e3a054bae3940737471}, author = {J P Santos and M. C. Martins and A. M. Costa and P. Indelicato and F. Parente} } @article {207, title = {Experimental and theoretical transition probabilities for lines arising from the 6p configurations of Au II}, journal = {Journal of Physics B: Atomic, Molecular and Optical Physics}, volume = {40}, number = {24}, year = {2007}, pages = {4651}, abstract = {Experimental relative transition probabilities for the 16 more pro-eminent lines arising from the 6p configurations of Au II were determined from the emission-line intensities in a laser-produced plasma. The experiment was carried out using a Cu-Au alloy with 10\% Au content in order to obtain an optically thin plasma. Transition probabilities were placed on an absolute scale by using theoretical lifetimes calculated in this work, line-strength sum rules and Boltzmann plot. A comparison has been conducted between present experimental results, the theoretical data available and new calculations with the multi-configuration Dirac-Fock method reported in this work, as well as a study of the plasma conditions.}, url = {http://stacks.iop.org/0953-4075/40/4651}, author = {R. Mayo and M. Ortiz and F. Parente and J P Santos} } @article {8110, title = {Experimental and theoretical transition probabilities for lines arising from the 6p configurations of Au II}, journal = {Journal of Physics B: Atomic, Molecular and Optical Physics}, volume = {40}, number = {24}, year = {2007}, note = {

JPS-Ref32

}, pages = {4651}, abstract = {

Experimental relative transition probabilities for the 16 more pro-eminent lines arising from the 6p configurations of Au II were determined from the emission-line intensities in a laser-produced plasma. The experiment was carried out using a Cu-Au alloy with 10\% Au content in order to obtain an optically thin plasma. Transition probabilities were placed on an absolute scale by using theoretical lifetimes calculated in this work, line-strength sum rules and Boltzmann plot. A comparison has been conducted between present experimental results, the theoretical data available and new calculations with the multi-configuration Dirac-Fock method reported in this work, as well as a study of the plasma conditions.

}, url = {http://stacks.iop.org/0953-4075/40/4651}, author = {R. Mayo and M. Ortiz and F. Parente and J P Santos} } @article {209, title = {Relativistic calculation of K\α hypersatellite line energies and transition probabilities for selected atoms with 12<=Z<=80}, journal = {Journal of Physics B: Atomic, Molecular and Optical Physics}, volume = {40}, number = {1}, year = {2007}, pages = {57}, abstract = {The transition probabilities of K\α hypersatellite lines and energy shifts with respect to the corresponding diagram lines are computed using the Dirac\–Fock model for several values of atomic number Z throughout the periodic table. The influence of the Breit interaction on the K\α1h/K\α2h line intensity ratio, K\α1h and K\α2h line energy shifts and K\α1h to K\α2h line energy splitting is evaluated. Double-K shell hole threshold values for selected elements with 23 \⩽Z\⩽ 30, calculated within the same approach, are compared with available experimental results.}, url = {http://stacks.iop.org/0953-4075/40/57}, author = {A. M. Costa and M. C. Martins and J P Santos and P. Indelicato and F. Parente} } @article {8053, title = {Relativistic calculation of K\&alpha; hypersatellite line energies and transition probabilities for selected atoms with 12 <= Z <= 80}, journal = {Journal of Physics B: Atomic, Molecular and Optical Physics}, volume = {40}, number = {1}, year = {2007}, note = {

JPS-Ref30

}, pages = {57}, abstract = {

The transition probabilities of K\&alpha; hypersatellite lines and energy shifts with respect to the corresponding diagram lines are computed using the Dirac\&ndash;Fock model for several values of atomic number \<I\>Z\</I\> throughout the periodic table. The influence of the Breit interaction on the K\&alpha;\<SUB\>1\</SUB\>\<SUP\>h\</SUP\>/K\&alpha;\<SUB\>2\</SUB\>\<SUP\>h\</SUP\> line intensity ratio, K\&alpha;\<SUB\>1\</SUB\>\<SUP\>h\</SUP\> and K\&alpha;\<SUB\>2\</SUB\>\<SUP\>h\</SUP\> line energy shifts and K\&alpha;\<SUB\>1\</SUB\>\<SUP\>h\</SUP\> to K\&alpha;\<SUB\>2\</SUB\>\<SUP\>h\</SUP\> line energy splitting is evaluated. Double-K shell hole threshold values for selected elements with 23 \&les;\<I\>Z\</I\>\&les; 30, calculated within the same approach, are compared with available experimental results.

}, url = {http://stacks.iop.org/0953-4075/40/57 }, author = {A. M. Costa and M. C. Martins and J P Santos and P. Indelicato and F. Parente} } @article {8087, title = {Relativistic calculation of Kβ hypersatellite energies and transition probabilities for selected atoms with 13 <= Z <= 80}, journal = {Journal of Physics B: Atomic and Molecular Physics}, volume = {39 }, number = {11}, year = {2006}, note = {

JPS-Ref29

}, pages = {2355{\textendash}2366}, abstract = {

Energies and transition probabilities of Kβ hypersatellite lines are computed using the Dirac{\textendash}Fock model for several values of Z throughout the periodic table. The influence of the Breit interaction on the energy shifts from the corresponding diagram lines and on the Kβh1/Kβh3 intensity ratio is evaluated. The widths of the double-K hole levels are calculated for Al and Sc. The results are compared to experiment and to other theoretical calculations.Al_Sc_Mg_Ti

}, url = {http://www.iop.org/EJ/abstract/0953-4075/39/11/004}, author = {A. M. Costa and M. C. Martins and J P Santos and P. Indelicato and F. Parente} } @article {212, title = {Relativistic calculation of Kβ hypersatellite energies and transition probabilities for selected atoms with 13<=Z<=80}, journal = {Journal of Physics B: Atomic and Molecular Physics}, volume = {39}, number = {11}, year = {2006}, pages = {2355{\textendash}2366}, abstract = {Energies and transition probabilities of Kβ hypersatellite lines are computed using the Dirac{\textendash}Fock model for several values of Z throughout the periodic table. The influence of the Breit interaction on the energy shifts from the corresponding diagram lines and on the Kβh1/Kβh3 intensity ratio is evaluated. The widths of the double-K hole levels are calculated for Al and Sc. The results are compared to experiment and to other theoretical calculations.}, url = {http://www.iop.org/EJ/abstract/0953-4075/39/11/004}, author = {A. M. Costa and M. C. Martins and J P Santos and P. Indelicato and F. Parente} } @article {213, title = {Relativistic correlation correction to the binding energies of the ground configuration of beryllium-like, neon-like, magnesium-like and argon-like ions}, journal = {The European Physical Journal D}, volume = {37}, number = {2}, year = {2006}, note = {DOI: 10.1140/epjd/e2006-00002-x PACS 31.30.Jv - Relativistic and quantum electrodynamic effects in atoms and molecules. 31.25.Eb - Electron correlation calculations for atoms and ions: ground state.}, pages = {201-207}, abstract = {Total electronic correlation corrections to the binding energies of the isoelectronic series of beryllium, neon, magnesium and argon, are calculated in the framework of relativistic multiconfiguration Dirac-Fock method. Convergence of the correlation energies is studied as the active set of orbitals is increased. The Breit interaction is treated fully self-consistently. The final results can be used in the accurately determination of atomic masses from highly charged ions data obtained in Penning-trap experiments.}, url = {http://www.edpsciences.org/articles/epjd/abs/2006/02/d05302/d05302.html}, author = {J P Santos and G. C. Rodrigues and J. P. Marques and F. Parente and J. P. Desclaux and P. Indelicato} } @article {8048, title = {Relativistic correlation correction to the binding energies of the ground configuration of beryllium-like, neon-like, magnesium-like and argon-like ions}, journal = {The European Physical Journal D}, volume = {37}, number = {2}, year = {2006}, note = {

DOI: 10.1140/epjd/e2006-00002-xPACS31.30.Jv - Relativistic and quantum electrodynamic effects in atoms and molecules.31.25.Eb - Electron correlation calculations for atoms and ions: ground state. JPS-Ref28

}, pages = {201-207}, abstract = {

Total electronic correlation corrections to the binding energies of the isoelectronic series of beryllium, neon, magnesium and argon, are calculated in the framework of relativistic multiconfiguration Dirac-Fock method. Convergence of the correlation energies is studied as the active set of orbitals is increased. The Breit interaction is treated fully self-consistently. The final results can be used in the accurately determination of atomic masses from highly charged ions data obtained in Penning-trap experiments.

}, url = {http://www.edpsciences.org/articles/epjd/abs/2006/02/d05302/d05302.html}, author = {J P Santos and G. C. Rodrigues and J. P. Marques and F. Parente and J. P. Desclaux and P. Indelicato} } @article {210, title = {Theoretical study of the molecular properties of benzyl azide, 2-, 3- and 4-methyl benzyl azide}, journal = {The European Physical Journal D - Atomic, Molecular and Optical Physics}, volume = {39}, number = {3}, year = {2006}, note = {31.15.Ar - Ab initio calculations. 33.15.Bh - General molecular conformation and symmetry; stereochemistry. 33.15.Dj - Interatomic distances and angles. 33.15.Ry - Ionization potentials, electron affinities, molecular core binding energy.}, pages = {379-384}, abstract = {Ab initio and density functional calculations have been performed to study the benzyl azide, 2-, 3- and 4-methyl benzyl azides. Several molecular properties, such as conformational equilibrium, optimal geometry, and vibrational frequencies, have been computed for these molecules. Ionisation energies were also computed.}, url = {http://www.edpsciences.org/articles/epjd/abs/2006/09/d05513/d05513.html}, author = {J P Santos and M. L. Costa and R. I. Olariu and F. Parente} } @article {8091, title = {Theoretical study of the molecular properties of benzyl azide, 2-, 3- and 4-methyl benzyl azide}, journal = {The European Physical Journal D - Atomic, Molecular and Optical Physics}, volume = {39}, number = {3}, year = {2006}, note = {

31.15.Ar - Ab initio calculations. 33.15.Bh - General molecular conformation and symmetry; stereochemistry. 33.15.Dj - Interatomic distances and angles. 33.15.Ry - Ionization potentials, electron affinities, molecular core binding energy. JPS-Ref217

}, pages = {379-384}, abstract = {

Ab initio and density functional calculations have been performed to study the benzyl azide, 2-, 3- and 4-methyl benzyl azides. Several molecular properties, such as conformational equilibrium, optimal geometry, and vibrational frequencies, have been computed for these molecules. Ionisation energies were also computed.

}, url = {http://www.edpsciences.org/articles/epjd/abs/2006/09/d05513/d05513.html}, author = {J P Santos and M. L. Costa and R. I. Olariu and F. Parente} } @article {211, title = {Transition wavelengths and probabilities for spectral lines of Zr III}, journal = {The European Physical Journal D}, volume = {39}, year = {2006}, note = {DOI: 10.1140/epjd/e2006-00101-8 PACS 31.25.Jf - Electron correlation calculations for atoms and ions: excited states. 32.30.Jc - Visible and ultraviolet spectra. 32.70.Cs - Oscillator strengths, lifetimes, transition moments.}, pages = {167-172}, abstract = {Wavelengths and oscillator strengths for all dipole-allowed fine-structure transitions in Zr III have been calculated within the Multi-Configuration Dirac-Fock method with QED corrections. These transitions are included in the spectrum of some chemically peculiar stars, like the B-type star Lupi observed by the Hubble space telescope. The results are compared to existing experimental and semi-empirical data.}, url = {http://www.edpsciences.org/articles/epjd/abs/first/d05530/d05530.html}, author = {M. C. Martins and J P Santos and A. M. Costa and F. Parente} } @article {8085, title = {Transition wavelengths and probabilities for spectral lines of Zr III}, journal = {The European Physical Journal D}, volume = {39}, year = {2006}, note = {

DOI: 10.1140/epjd/e2006-00101-8PACS 31.25.Jf - Electron correlation calculations for atoms and ions: excited states. 32.30.Jc - Visible and ultraviolet spectra. 32.70.Cs - Oscillator strengths, lifetimes, transition moments. JPS-Ref26

}, pages = {167-172}, abstract = {

Wavelengths and oscillator strengths for all dipole-allowed fine-structure transitions in Zr III have been calculated within the Multi-Configuration Dirac-Fock method with QED corrections. These transitions are included in the spectrum of some chemically peculiar stars, like the B-type star Lupi observed by the Hubble space telescope. The results are compared to existing experimental and semi-empirical data. Corr

}, url = {http://www.edpsciences.org/articles/epjd/abs/first/d05530/d05530.html}, author = {M. C. Martins and J P Santos and A. M. Costa and F. Parente} } @article {8098, title = {Relativistic transition probabilities for F-like ions with 10⩽Z⩽49}, journal = {Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms}, volume = {235}, number = {1{\textendash}4}, year = {2005}, note = {

PACS: 31.25.Jf; 32.30.Rj; 32.70.Cs JPS-Ref22

}, pages = {171-173}, abstract = {

In the present work we have calculated several relativistic transition probabilities for the F-like ions with 10 less-than-or-equals, slant Z less-than-or-equals, slant 49, in the framework of the Multi-Configuration Dirac{\textendash}Fock method, for applications on laserphysics and astrophysics. The lines considered correspond to transitions between levels of 2p43s, 2p43p and 2p43d configurations. The spectral fine structure is taken into consideration and the results for individual lines are given.

}, url = {http://www.sciencedirect.com/science/article/pii/S0168583X05003976}, author = {J P Santos and Madruga, C. and F. Parente and P. Indelicato} } @article {8136, title = {X-ray energies of circular transitions and electron screening in kaonic atoms}, journal = {Physical Review A}, volume = {71}, number = {3}, year = {2005}, note = {

doi:10.1103/PhysRevA.71.032501PACS: 36.10.Gv, 32.30.RjJPS-Ref24

}, pages = {032501 EP -}, publisher = {American Physical Society}, abstract = {

The QED contribution to the energies of the circular (n, = n{\textendash}1), 2n13, transitions have been calculated for several kaonic atoms throughout the periodic table, using the current world-average kaon mass. Calculations were done in the framework of the Klein-Gordon equation, with finite nuclear size, finite particle size, and all-order Uelhing vacuum polarization corrections, as well as K{\"a}ll{\'e}n and Sabry and Wichmann and Kroll corrections. These energy level values are compared with other computed values. The circular transition energies are compared with available measured and theoretical transition energies. Electron screening is evaluated using a Dirac-Fock model for the electronic part of the wave function. The effect of electronic wave-function correlation is evaluated.Exo

}, url = {http://link.aps.org/doi/10.1103/PhysRevA.71.032501}, author = {J P Santos and F. Parente and S. Boucard and J. P. Desclaux} } @article {218, title = {X-ray energies of circular transitions and electrons screening in kaonic atoms}, journal = {Physical Review A}, volume = {71}, number = {3}, year = {2005}, note = {doi:10.1103/PhysRevA.71.032501 PACS: 36.10.Gv, 32.30.Rj}, pages = {032501}, abstract = {The QED contribution to the energies of the circular (n, = n{\textendash}1), 2n13, transitions have been calculated for several kaonic atoms throughout the periodic table, using the current world-average kaon mass. Calculations were done in the framework of the Klein-Gordon equation, with finite nuclear size, finite particle size, and all-order Uelhing vacuum polarization corrections, as well as K{\"a}ll{\'e}n and Sabry and Wichmann and Kroll corrections. These energy level values are compared with other computed values. The circular transition energies are compared with available measured and theoretical transition energies. Electron screening is evaluated using a Dirac-Fock model for the electronic part of the wave function. The effect of electronic wave-function correlation is evaluated.}, keywords = {32.30.Rj, PACS: 36.10.Gv}, url = {URL: http://link.aps.org/abstract/PRA/v71/e032501}, author = {J P Santos and F. Parente and S. Boucard and P. Indelicato and J. P. Desclaux} } @article {doi:10.1016/j.nimb.2005.03.174, title = {X-ray energies of circular transitions in sigmonic atoms}, journal = {Nuclear Instruments and Methods in Physics Research Section B}, volume = {235}, number = {1-4}, year = {2005}, note = {PACS: 36.10.-k; 36.10.Gv; 32.30.Rj}, pages = {206}, abstract = {Energies of the circular (n, l = n - 1) 1 less-than-or-equals, slant n less-than-or-equals, slant 20 levels have been calculated for hydrogenlike sigmonic atoms with 1 less-than-or-equals, slant Z less-than-or-equals, slant 92, using the current world average sigma mass, as well as the electronic shift in Σ- + Ne e- + nucleus systems, where Ne stands for the number of electrons. The electronic influence on sigmonic orbitals has also been investigated through the computation of the hyperfine structure and the anomalous Σ- magnetic moment effects in sigmonic Be 2p states.}, keywords = {Atoms, Circular transitions, Energy levels, Sigmas}, url = {http://www.sciencedirect.com/science/article/B6TJN-4G4PBK0-7/2/798669402d5eb2148a21977d81182a40}, author = {J P Santos and F. Parente and S. Boucard and P. Indelicato} } @article {8149, title = {X-ray energies of circular transitions in sigmonic atoms}, journal = {Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms}, volume = {235}, number = {1{\textendash}4}, year = {2005}, note = {

PACS: 36.10.-k; 36.10.Gv; 32.30.RjJPS-Ref23

}, pages = {206-209}, abstract = {

Energies of the circular (n, l = n - 1) 1 less-than-or-equals, slant n less-than-or-equals, slant 20 levels have been calculated for hydrogenlike sigmonic atoms with 1 less-than-or-equals, slant Z less-than-or-equals, slant 92, using the current world average sigma mass, as well as the electronic shift in Σ- + Ne e- + nucleus systems, where Ne stands for the number of electrons. The electronic influence on sigmonic orbitals has also been investigated through the computation of the hyperfine structure and the anomalous Σ- magnetic moment effects in sigmonic Be 2p states.Exo

}, url = {http://www.sciencedirect.com/science/article/pii/S0168583X05003861}, author = {J P Santos and F. Parente and S. Boucard and P. Indelicato} } @article {8093, title = {Relativistic calculation of two-electron one-photon and hypersatellite transition energies for 12\<=Z\<=30 elements}, journal = {Journal of Physics B: Atomic and Molecular Physics}, volume = {37}, year = {2004}, note = {

JPS-Ref20

}, pages = {3785-3795}, abstract = {

Energies of two-electron one-photon transitions from initial double K-hole states were computed using the Dirac{\textendash}Fock model. The transition energies of competing processes, the Ka hypersatellites, were also computed. The results are compared with experiment and to other theoretical calculations.

}, url = {http://www.iop.org/EJ/abstract/0953-4075/37/19/001/}, author = {M. C. Martins and A. M. Costa and J P Santos and F. Parente and P. Indelicato} } @article {8138, title = {Systematic calculation of total atomic energies of ground state configurations}, journal = {Atomic Data and Nuclear Data Tables}, volume = {86}, number = {2}, year = {2004}, note = {

doi:10.1016/j.adt.2003.11.005JPS-Ref19

}, pages = {117-233}, abstract = {

We present a systematic study of atomic binding energies, in the Dirac{\textendash}Fock approximation, for the Lithium (3 electrons) to the Dubnium (105 electrons) isoelectronic series. In each series we have considered all atomic numbers from the one corresponding to the neutral atom up to Z=118. We have obtained the ground state configurations for several heavy ions with charge larger than one.

}, url = {http://www.sciencedirect.com/science/article/pii/S0092640X03000846}, author = {G. C. Rodrigues and P. Indelicato and J P Santos and P. Patt{\'e} and F. Parente} } @article {8114, title = {Cross sections for K-shell ionization of atoms by electron impact}, journal = {Journal of Physics B: Atomic and Molecular Physics}, volume = {36}, number = {21}, year = {2003}, note = {

DOI: 10.1088/0953-4075/36/21/002JPS-Ref18

}, pages = {4211-4224}, abstract = {

The relativistic version of the binary-encounter Bethe (BEB) model is used to calculate cross sections for K-shell ionization of atoms by electron impact. The BEB model requires only two atomic constants, the binding energy and kinetic energy of the K electrons. These constants are listed for carbon to antimony. Comparisons with available experimental data on N, O, Na, Al, Cl, Ca, Cu, Se and Sb show good agreement. The K-shell ionization cross sections for C, Mg, P, S, Cr, As and Cd are tabulated.

}, url = {http://stacks.iop.org/0953-4075/36/4211}, author = {J P Santos and F. Parente and Kim, Y. K.} } @article {8066, title = {Energy levels of hydrogenlike kaonic atoms}, journal = {Hyperfine Interactions}, volume = {146-147}, year = {2003}, note = {

JPS-Ref17

}, pages = {325}, abstract = {

Energies of the [( n ,l= n -1),1= n =20] and the [( n ,l= n -2),2= n =20] levels have been calculated for several hydrogenlike kaonic atoms throughout the periodic table, using the current world average kaon mass. Calculations were done in the framework of the Klein{\textendash}Gordon equation, with finite nuclear size and all-order vacuum polarization corrections.

}, url = {http://www.springerlink.com/content/k0701556x6365266/}, author = {J P Santos and F. Parente and S. Boucard and P. Indelicato} } @article {8082, title = {Systematic calculation of Total Atomic Binding Energies}, journal = {Hyperfine Interactions}, volume = {146-147}, year = {2003}, note = {

JPS-Ref16

}, pages = {115-119}, abstract = {n/a}, author = {P. Indelicato and G. C. Rodrigues and J P Santos and P. Patt{\'e} and J. P. Marques and F. Parente} } @article {8121, title = {Theoretical study of the molecular properties of methyl azidoformate and ethyl azidoformate}, journal = {Journal of Molecular Structure: THEOCHEM}, volume = {639}, number = {1-3}, year = {2003}, note = {

doi:10.1016/S0166-1280(03)00603-1JPS-Ref15

}, pages = {109-115}, abstract = {

Ab initio calculations have been performed to study the methyl azidoformate (N3COOCH3) and the ethyl azidoformate (N3COOCH2CH3). Several molecular properties, such as conformational equilibrium, optimal geometry, and vibrational frequencies, have been computed for these molecules. Ionization energies based on Koopman\'s theorem were also computed.

}, url = {http://dx.doi.org/10.1016/S0166-1280(03)00603-1}, author = {J P Santos and M. L. Costa and F. Parente} } @article {8099, title = {Two-Electron One-Photon Transtion Relativistic Calculations for Low-Z Elements}, journal = {Nuclear Instruments and Methods in Physics Research B}, volume = {205}, year = {2003}, note = {

JPS-Ref14

}, pages = {102-105}, abstract = {

Energies of two-electron one-photon transitions from initial double K-hole states and the transition energies of competing processes, namely K hyper-satellites, were computed for low-Z elements, using the multi-configuration Dirac{\textendash}Fock method. Transition rates are also evaluated.

}, author = {J P Santos and M. C. Martins and A. M. Costa and P. Indelicato and F. Parente} } @article {8096, title = {Calculation of the triple to double ionization cross-section ratio of Li in the suddem approximation}, journal = {Europhysics Letters}, volume = {55}, number = {4}, year = {2001}, note = {

JPS-Ref11

}, pages = {479}, abstract = {

The triple-to-double ionization cross-section ratio of Li in the high-energy limit was computed in the sudden approximation with relativistic wave functions. Together with the calculated value of Dalgarno and Sadeghpour (Phys. Rev. A, 46 (1992) R3591), for the Li double-to-single ionization cross-section ratio, the value of 6.263x10-5 was obtained for the triple-to-single ionization cross-section ratio. This value is in full agreement with Wehlitz et al. experimental value of (6.38+-2.40)x10-5 obtained recently with synchrotron radiation (Phys. Rev. Lett., 81 (1998) 1813).

}, author = {J P Santos and M. F. Laranjeira and F. Parente} } @article {8130, title = {Dirac-Fock Transition Energies and Radiative and Radiationless Transition Probabilities for Ar8+ to Ar16+ Ion Levels with K-Shell Hole}, journal = {Atomic Data and Nuclear Data Tables}, volume = {79}, number = {2}, year = {2001}, note = {

JPS-Ref11

}, pages = {223-239}, abstract = {n/a}, author = {A. M. Costa and M. C. Martins and J P Santos and P. Indelicato and F. Parente} } @article {8135, title = {Interpretation of X-ray spectra emitted by Ar ions in an ECR ion source}, journal = {Journal of Physics B: Atomic and Molecular Physics}, volume = {34}, number = {4}, year = {2001}, note = {

JPS-Ref11

}, pages = {533-543}, abstract = {

We examine the most important processes leading to the creation of excited states from the ground configurations of Ar8+ to Ar16+ ions in an electron-cyclotron resonance ion source, which lead to the emission of K x-ray lines. Theoretical values for inner-shell excitation and ionization cross sections, including double KL ionization, transition probabilities and energies for the de-excitation processes, are calculated in the framework of the multi-configuration Dirac-Fock method. With reasonable assumptions about the electron energy distribution, a theoretical K x-ray spectrum is obtained, which reproduces very closely a recent experimental result.

}, url = {http://www.iop.org/EJ/S/3/797/n3vIvAPcBsXED4sdE9bQ0Q/abstract/-search=399174.1/0953-4075/34/4/303}, author = {M. C. Martins and A. M. Costa and J P Santos and P. Indelicato and F. Parente} } @article {8081, title = {Relativistic and many-body effects on total binding energies of Cesium and other highly-charged ion}, journal = {Physica Scripta}, volume = {T92}, year = {2001}, note = {

JPS-Ref10

}, pages = {327}, abstract = {

The determination of atomic masses from highly ionized atoms using Penning Traps requires precise values for electronic binding energies. In the present work, binding energies of several ions (from several elements) are calculated in the framework of two relativistic many-body methods: Relativistic Many-Body Perturbation Theory (RMBPT) and Multi-Configuration Dirac{\textendash} Fock (MCDF). The ions studied in this work are: Cl (He and Li-like), Se (F and Ne-like), Cs (He, Be, Ne, Al, Cl, Ar, K, Kr, Xe-like and neutral Cs), Hg, Pb and U (Br and Kr-like). Some of them are presented in this paper. Cesium has been treated in more details, allowing for a systematic comparison between MCDF and RMBPT methods. The Cs ions binding energies allow for the determination of atomic Cs mass, which can be used in a QED-independent fine structure constant determination.

}, author = {P. Indelicato and G. C. Rodrigues and E. Lindroth and M. A. Ourdane and F. Parente and J P Santos and P. Patt{\'e} and J. Bieron} } @article {8092, title = {Relativistic Calculations for Trapped Ions}, journal = {Hyperfine Interactions}, volume = {132}, number = {1/4}, year = {2001}, note = {

JPS-Ref09

}, pages = {347-361}, abstract = {

We present recent results in the field of total binding energy calculations, Land\&shchcy; factors, quantum electrodynamics corrections and lifetime that are of interest for ion traps and ion sources. We describe in detail MCDF and RMBPT calculation of ionic binding energies, which are needed for the determination of atomic masses from highly charged ion measurements. We also show new results concerning Land\&shchcy; factor in 3-electron ions. Finally we describe how relativistic calculations can help understand the physics of heavy ion production ion sources.

}, url = {http://www.springerlink.com/content/h32m6mq8w8578482/}, author = {P. Indelicato and E. Lindroth and T. Beier and J. Bieron and A. M. Costa and I. Lindgren and J. P. Marques and Martenson-Pendrill, A M and M. C. Martins and M. A. Ourdane and F. Parente and P. Patt{\'e} and G. C. Rodrigues and S. Salomonson and J P Santos} } @article {8058, title = {Spontaneous relativistic two-photon decay rate mathematical expression in heliumlike systems}, journal = {The European Physical Journal D}, volume = {13}, number = {1}, year = {2001}, note = {

JPS-Ref08

}, pages = {27-31}, abstract = {

We derive a theoretical expression for the two-photon emission rate of two-electron systems, in a form suitable for easy implementation in numerical calculations. Racah algebra techniques were used to extended previous work on two-photon emission in hydrogen-like systems to more complex ones. The obtained expression is, as far as we are aware, the first general expression that gives the spontaneous two-photon decay rates of helium-like systems for any combination of multipoles.

}, url = {http://www.ed-phys.fr/articles/epjd/abs/2001/01/d0092/d0092.html}, author = {J P Santos and P. Patt{\'e} and F. Parente and P. Indelicato} } @article {8126, title = {Extension of the binary-encounter-dipole model to relativistic incident electrons}, journal = {Physical Review A}, volume = {62}, year = {2000}, note = {

JPS-Ref07

}, pages = {052710}, abstract = {

Formulas for the total ionization cross section by electron impact based on the binary-encounter-dipole (BED) model and its simpler version, the binary-encounter-Bethe (BEB) model are extended to relativistic incident electron energies. Total ionization cross sections for the hydrogen and helium atoms from the new relativistic formulas are compared to experimental data. Relativistic effects double the total ionization cross section of H and He at incident electron energy 300 keV and dominate the cross section thereafter. A simple modification of the original BED-BEB formulas is proposed for applications to ion targets and inner-shell electrons of neutral atoms and molecules. The relativistic and nonrelativistic BEB cross sections are compared to the K-shell ionization cross sections by electron impact for the carbon, argon, nickel, niobium, and silver atoms. For carbon and argon, the relativistic effects are small, and both forms of the BEB cross sections agree well with available experimental data. For the nickel and heavier atoms, the relativistic increase of cross sections becomes noticeable from about 100 keV and higher in the incident electron energy. The empirical formula by Casnati et al. [J. Phys. B 15, 155 (1982)] after correcting for relativistic effects as shown by Quarles [Phys. Rev. A 13, 1278 (1976)] agrees well with the BEB cross sections for light atoms. However, the peak values of the Casnati cross sections become higher than the relativistic BEB peak cross sections as the atomic number increases. The BEB model is also applied to the total ionization cross section of the xenon atom, and the theory agrees well with experiments at low incident electron energies, but disagrees with experiment at relativistic incident energies.

}, url = {http://link.aps.org/doi/10.1103/PhysRevA.62.052710}, author = {Kim, Y. K. and J P Santos and F. Parente} } @article {8107, title = {Relativistic 2s1/2 (L1) atomic subshell radiationless transition probabilities for Yb and Hg}, journal = {Atomic Data and Nuclear Data Tables}, volume = {76}, number = {1}, year = {2000}, note = {

doi:10.1006/adnd.2000.0837JPS-Ref06

}, pages = {49-69}, abstract = {

Radiationless transition rates to L1 vacancy states have been calculated ab initio in the Dirac-Fock approximation. The calculations include quantum-electrodynamic corrections. Results in the jj coupling scheme for all possible L1 transitions are tabulated for elements Yb and Hg.

}, author = {J P Santos and J. P. Marques and F. Parente and P. Indelicato and J. P. Desclaux} } @article {8088, title = {Relativistic 2s1/2 (L1) atomic subshell decay rates and fluorescence yields for Yb and Hg}, journal = {Journal of Physics B: Atomic and Molecular Physics}, volume = {32}, year = {1999}, note = {

JPS-Ref05

}, pages = {2089}, abstract = {n/a}, url = {http://iopscience.iop.org/0953-4075/32/9/304/}, author = {J P Santos and J. P. Marques and F. Parente and E. Lindroth and P. Indelicato and J. P. Desclaux} } @article {8059, title = {Rydberg states of atoms in parallel electric and magnetic fields}, journal = {Physical Review A}, volume = {59}, number = {2}, year = {1999}, note = {

JPS - Ref 04

}, pages = {1703-1706}, publisher = {American Physical Society}, abstract = {

We present theoretical results for the photoabsorption spectrum of an atom in parallel electric and magnetic fields, using the R-matrix method combined with quantum-defect theory. We introduce a radial basis set which is complete and orthonormal over a semi-infinite interval [r0,(infinity)), to allow calculations to be performed for high Rydberg states in nonhydrogenic atoms without encountering problems due to linear dependence of the basis set. The nonhydrogenic character of the spectra is analyzed for Li and Rb, and a comparison is made with previous high-precision experiments which shows that the theoretical results agree very well with experiment.

}, url = {http://link.aps.org/doi/10.1103/PhysRevA.59.1703}, author = {J P Santos and F. Mota-Furtado and M. F. Laranjeira and F. Parente} } @article {8086, title = {Application of B-splines finite basis sets to relativistic two-photon decay rates of 2s level in hydrogenic ions}, journal = {The European Physical Journal D}, volume = {3}, number = {1}, year = {1998}, note = {

JPS-Ref03

}, pages = {43-52}, type = {10.1007/s100530050147}, abstract = {

A theoretical study of the one- and two-photon spontaneous emission rates from the 2 s1/2 state of one-electron ions is presented. High-precision values of the relativistic emission rates for ions with nuclear charge Z up to 100 are obtained through the use of finite basis sets for the Dirac equation constructed from B-splines. Furthermore, we analyze the influence of the inclusion of quantum electrodynamics corrections in the initial and final state energies.

}, url = {http://dx.doi.org/10.1007/s100530050147}, author = {J P Santos and F. Parente and P. Indelicato} } @article {8147, title = {Multiconfiguration Dirac-Fock calculation of 2s1/2-2p3/2 transition energies in highly ionized bismuth, thorium, and uranium}, journal = {The European Physical Journal D}, volume = {1}, year = {1998}, note = {

JPS-Ref02

}, pages = {149-163}, abstract = {

Structure and QED effects for 2s1/2 and 2p3/2 levels are calculated for lithiumlike U89+ trough neonlike U82+, lithiumlike Th87+ trough neonlike Th80+ and lithiumlike Bi80+ trough neonlike Bi73+. The results of the first two sets are compared with recent measurements of the 2s1/2-2p3/2 transition energy in 3 to 10-electron ions. Good agreement with experiment is found for most of the observed lines. Forty-one possible transitions are calculated for each ion in the eight ionization states, in the experimental energy range. Twenty-eight of these transitions have not been observed, nor calculated previously. We also calculate transition rates, branching ratios, excitation and ionization cross sections and confirm that the thirteen experimental observed transitions correspond to the ones with highest relative intensities. However, we find nineteen more transitions that could be measured in a more sensitive experiment.X

}, author = {J P Santos and J. P. Marques and F. Parente and E. Lindroth and S. Boucard and P. Indelicato} }