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Rahangdale, H. V., D. Mitra, M. Guerra, J. P. Santos, and S. Saha. "Subshell resolved inner shell ionization cross-sections of High Z elements by electron impact." Journal of Physics: Conference Series 635 (2015): 052001-2. AbstractWebsite
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Dyke, J. M., G. Levita, A. Morris, J. S. Ogden, A. A. Dias, M. Algarra, J. P. Santos, M. L. Costa, P. Rodrigues, and M. T. Barros. "A Study of the Thermal Decomposition of 2-Azidoacetamide by Ultraviolet Photoelectron Spectroscopy and Matrix-Isolation Infrared Spectroscopy:  Identification of the Imine Intermediate H2NCOCHNH." The Journal of Physical Chemistry A 108 (2004): 5299-5307. AbstractWebsite

The thermal decomposition of 2-azidoacetamide (N3CH2CONH2) has been studied by matrix-isolation infrared spectroscopy and real-time ultraviolet photoelectron spectroscopy. N2, CH2NH, HNCO, CO, NH3, and HCN are observed as high-temperature decomposition products, while at lower temperatures, the novel imine intermediate H2NCOCHNH is observed in the matrix-isolation IR experiments. The identity of this intermediate is confirmed both by ab initio molecular orbital calculations of its IR spectrum and by the temperature dependence and distribution of products in the photoelectron spectroscopy (PES) and IR studies. Mechanisms are proposed for the formation and decomposition of the intermediate consistent both with the observed results and with estimated activation energies based on pathway calculations.

Pinto, R. M., R. I. Olariu, J. Lameiras, F. T. Martins, A. A. Dias, G. J. Langley, P. Rodrigues, C. D. Maycock, J. P. Santos, M. F. Duarte, M. T. Fernandez, and M. L. Costa. "Study of selected benzyl azides by UV photoelectron spectroscopy and mass spectrometry." Journal of Molecular Structure 980 (2010): 163-171. AbstractWebsite
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.
Pinto, R. M., R. I. Olariu, J. Lameiras, F. T. Martins, A. A. Dias, G. J. Langley, P. Rodrigues, C. D. Maycock, J. P. Santos, M. F. Duarte, M. T. Fernandez, and M. L. Costa. "Study of selected benzyl azides by UV photoelectron spectroscopy and mass spectrometry." Journal of Molecular Structure 980 (2010): 163-171. AbstractWebsite

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.

Guimarães, D., M. L. Carvalho, V. Geraldes, I. Rocha, and J. P. Santos. "Study of lead accumulation in bones of Wistar rats by X-ray fluorescence analysis: aging effect." Metallomics In Press (2011): DOI: 10.1039/c1mt00149c. AbstractWebsite

The accumulation of lead in several bones of Wistar rats with time was determined and comparedQ3 for the different types of bones. Two groups were studied: a control group (n = 20), not exposedto lead and a contaminated group (n = 30), exposed to lead from birth, first indirectly throughmother’s milk, and then directly through a diet containing lead acetate in drinking water (0.2%).Rats age ranged from 1 to 11 months, with approximately 1 month intervals and each of thecollections had 3 contaminated rats and 2 control rats. Iliac, femur, tibia–fibula and skull havebeen analysed by energy dispersive X-ray fluorescence technique (EDXRF). Samples offormaldehyde used to preserve the bone tissues were also analysed by Electrothermal AtomicAbsorption (ETAAS), showing that there was no significant loss of lead from the tissue to thepreservative. The bones mean lead concentration of exposed rats range from 100 to 300 mg g 1while control rats never exceeded 10 mg g 1. Mean bone lead concentrations were compared andthe concentrations were higher in iliac, femur and tibia–fibula and after that skull. However, ofall the concentrations in the different collections, only those in the skull were statisticallyQ4 significantly different (p o 0.05) from the other types of bones. Analysis of a radar chart alsoallowed us to say that these differences tend to diminish with age. The Spearman correlation testapplied to mean lead concentrations showed strong and very strong positive correlations betweenall different types of bones. This test also showed that mean lead concentrations in bones arenegatively correlated with the age of the animals. This correlation is strong in iliac and femur andvery strong in tibia–fibula and skull. It was also shown that the decrease of lead accumulationwith age is made by three plateaus of accumulation,

Guimarães, D., M. L. Carvalho, V. Geraldes, I. Rocha, and J. P. Santos. "Study of lead accumulation in bones of Wistar rats by X-ray fluorescence analysis: aging effect." Metallomics 4 (2012): 66. AbstractWebsite

The accumulation of lead in several bones of Wistar rats with time was determined and compared Q3 for the different types of bones. Two groups were studied: a control group (n = 20), not exposed to lead and a contaminated group (n = 30), exposed to lead from birth, first indirectly through
mother’s milk, and then directly through a diet containing lead acetate in drinking water (0.2%). Rats age ranged from 1 to 11 months, with approximately 1 month intervals and each of the collections had 3 contaminated rats and 2 control rats. Iliac, femur, tibia–fibula and skull have been analysed by energy dispersive X-ray fluorescence technique (EDXRF). Samples of formaldehyde used to preserve the bone tissues were also analysed by Electrothermal Atomic Absorption (ETAAS), showing that there was no significant loss of lead from the tissue to the preservative. The bones mean lead concentration of exposed rats range from 100 to 300 mg g 1 while control rats never exceeded 10 mg g 1. Mean bone lead concentrations were compared and
the concentrations were higher in iliac, femur and tibia–fibula and after that skull. However, of all the concentrations in the different collections, only those in the skull were statistically Q4 significantly different (p o 0.05) from the other types of bones. Analysis of a radar chart also allowed us to say that these differences tend to diminish with age. The Spearman correlation test applied to mean lead concentrations showed strong and very strong positive correlations between
all different types of bones. This test also showed that mean lead concentrations in bones are negatively correlated with the age of the animals. This correlation is strong in iliac and femur and very strong in tibia–fibula and skull. It was also shown that the decrease of lead accumulation with age is made by three plateaus of accumulation,

Guimarães, D., M. L. Carvalho, V. Geraldes, I. Rocha, and J. P. Santos. "Study of lead accumulation in bones of Wistar rats by X-ray fluorescence analysis: aging effect." Metallomics 4 (2012): 66. AbstractWebsite

The accumulation of lead in several bones of Wistar rats with time was determined and compared Q3 for the different types of bones. Two groups were studied: a control group (n = 20), not exposed to lead and a contaminated group (n = 30), exposed to lead from birth, first indirectly throughmother’s milk, and then directly through a diet containing lead acetate in drinking water (0.2%). Rats age ranged from 1 to 11 months, with approximately 1 month intervals and each of the collections had 3 contaminated rats and 2 control rats. Iliac, femur, tibia–fibula and skull have been analysed by energy dispersive X-ray fluorescence technique (EDXRF). Samples of formaldehyde used to preserve the bone tissues were also analysed by Electrothermal Atomic Absorption (ETAAS), showing that there was no significant loss of lead from the tissue to the preservative. The bones mean lead concentration of exposed rats range from 100 to 300 mg g 1 while control rats never exceeded 10 mg g 1. Mean bone lead concentrations were compared andthe concentrations were higher in iliac, femur and tibia–fibula and after that skull. However, of all the concentrations in the different collections, only those in the skull were statistically Q4 significantly different (p o 0.05) from the other types of bones. Analysis of a radar chart also allowed us to say that these differences tend to diminish with age. The Spearman correlation test applied to mean lead concentrations showed strong and very strong positive correlations betweenall different types of bones. This test also showed that mean lead concentrations in bones are negatively correlated with the age of the animals. This correlation is strong in iliac and femur and very strong in tibia–fibula and skull. It was also shown that the decrease of lead accumulation with age is made by three plateaus of accumulation,

Ito, Y., T. Tochio, M. Yamashita, S. Fukushima, A. M. Vlaicu, J. P. Marques, J. M. Sampaio, M. Guerra, J. P. Santos, Ł. Syrocki, K. Słabkowska, E. WÈ©der, M. Polasik, J. Rzadkiewicz, P. Indelicato, Y. Ménesguen, M.-Ch. Lépy, and F. Parente. "Structure of K$\upalpha$1,2- and K$\upbeta$1,3-emission x-ray spectra for Se, Y, and Zr." Physical Review A 102 (2020). AbstractWebsite
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Ito, Y., T. Tochio, M. Yamashita, S. Fukushima, A. M. Vlaicu, Ł. Syrocki, K. Słabkowska, E. Weder, M. Polasik, K. Sawicka, P. Indelicato, J. P. Marques, J. M. Sampaio, M. Guerra, J. P. Santos, and F. Parente. "Structure of high-resolution K$\beta$1,3 x-ray emission spectra for the elements from Ca to Ge." Phys. Rev. A 97 (2018): 052505. Abstract

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Amaro, P., J. P. Santos, S. Bhattacharyya, T. K. Mukherjee, and J. K. Saha. "Stabilization method with the relativistic configuration-interaction calculation applied to two-electron resonances." Physical Review A 103 (2021). AbstractWebsite
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Santos, J. P., P. Patté, F. Parente, and P. Indelicato. "Spontaneous relativistic two-photon decay rate mathematical expression in heliumlike systems." The European Physical Journal D 13 (2001): 27-31. AbstractWebsite

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.

Palma, M. L., and J. P. Santos. "Spin-rotation and nuclear shielding constants of sulfur hexafluoride." Molecular Physics 106 (2008): 1241-1247. AbstractWebsite
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.
Palma, M. L., and J. P. Santos. "Spin-rotation and nuclear shielding constants of sulfur hexafluoride." Molecular Physics 106 (2008): 1241-1247. AbstractWebsite

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.

Rahangdale, H. V., D. Mitra, P. K. Das, S. De, M. Guerra, J. P. Santos, and S. Saha. "Spectroscopic investigations of L-shell ionization in heavy elements by electron impact." Journal of Quantitative Spectroscopy and Radiative Transfer 174 (2016): 79-87. AbstractWebsite

Journal of Quantitative Spectroscopy and Radiative Transfer, 174 + (2016) 79-87. doi:10.1016/j.jqsrt.2016.01.026

Guerra, M., S. C. Pé-Leve Santos, A. M. E. Barroso, C. P. S. Fonseca, M. Eloy Cruz, P. Amaro, J. L. Figueirinhas, M. L. Carvalho, and J. P. Santos. "Spatially resolved determination of toxic trace elements in plants of Panasqueira mining region using micro X-ray fluorescence." Microscopy and Microanalysis 21 (2015): 54-55. AbstractWebsite
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Guerra, M., P. Amaro, J. Machado, and J. P. Santos. "Single differential electron impact ionization cross sections in the binary-encounter- Bethe approximation for the low binding energy regime." Journal of Physics B: Atomic, Molecular and Optical Physics 48 (2015): 1-9. AbstractWebsite

Journal of Physics B: Atomic, Molecular and Optical Physics, 48(2015) 185202. doi:10.1088/0953-4075/48/18/185202

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Moser, I., F. Mota-Furtado, P. F. O&apos;Mahony, and J. P. Santos. "Rydberg wave packets in parallel electric and magnetic fields." Physical Review A 55 (1997): 3724-3729. Abstract

The magnitude of the time autocorrelation function M between states excited by two Gaussian laser pulses is calculated for both hydrogen and rubidium atoms inparallel electric and magnetic fields. M is determined by a full quantum-mechanical calculation but the peaks are identified with the periods of the shortest periodicorbits of the corresponding classical system. Qualitative agreement is obtained with experimental results, however, discrepancies are found in the relative heights ofthe peaks.

Santos, J. P., F. Mota-Furtado, M. F. Laranjeira, and F. Parente. "Rydberg states of atoms in parallel electric and magnetic fields." Physical Review A 59 (1999): 1703-1706. AbstractWebsite

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.

Santos, J. P., Chintan Shah, José Crespo R. López-Urrutia, Ming Feng Gu, Thomas Pfeifer, José Marques, Filipe Grilo, José Paulo Santos, and Pedro Amaro. "Revisiting the Fe xvii Line Emission Problem: Laboratory Measurements of the 3s–2p and 3d–2p Line-formation Channels." The Astrophysical Journal (2019). AbstractWebsite
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Amaro, P., J. P. Santos, F. Parente, A. Surzhykov, and P. Indelicato. "Resonance effects on the two-photon emission from hydrogenic ions." Physical Review A (Atomic, Molecular, and Optical Physics) 79 (2009): 062504. AbstractWebsite
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.
Amaro, P., J. P. Santos, F. Parente, A. Surzhykov, and P. Indelicato. "Resonance effects on the two-photon emission from hydrogenic ions." Physical Review A 79 (2009): 062504. AbstractWebsite

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.

Santos, J., A. Costa, C. Madruga, F. Parente, and P. Indelicato. "Relativistic transition wavelenghts and probabilities for spectral lines of Ne II." The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics 63 (2011): 89-96. AbstractWebsite

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.

Santos, J. P., A. Costa, C. Madruga, F. Parente, and P. Indelicato. "Relativistic transition wavelenghts and probabilities for spectral lines of Ne II." The European Physical Journal D 63 (2011): 89-96. AbstractWebsite

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.

Santos, J. P., C. Madruga, F. Parente, and P. Indelicato. "Relativistic transition probabilities for F-like ions with 10⩽Z⩽49." Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms 235 (2005): 171-173. AbstractWebsite

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–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.

"Relativistic transition probabilities for F-like ions with 10." Nuclear Instruments and Methods in Physics Research Section B 235 (2005): 171. AbstractWebsite
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–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.