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Marques, J., F. Parente, A. Costa, M. Martins, P. Indelicato, and J. P. Santos. "Decay of the 1s^{2}2s3p ^{3}P_{0} level in Be-like ions." Phys. Rev. A 86 (2012): 052521. AbstractWebsite

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Marques, J. P., M. Guerra, F. Parente, J. P. Santos, P. Indelicato, and J. M. Sampaio. "K-shell width, fluorescence yield, and Kβ/ Kαintensity ratio calculation for Fe in the Dirac-Fock approach." Journal of Physics: Conference Series 635 (2015): 092094-2. AbstractWebsite
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Marques, J. P., P. Indelicato, F. Parente, J. M. Sampaio, and J. P. Santos. "Ground-state Landé g factors for selected ions along the boron isoelectronic sequence." Physical Review A 94 (2016): 042504. AbstractWebsite

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.

Marques, J. P., M. C. Martins, A. M. Costa, P. Indelicato, F. Parente, and J. P. Santos. "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." Radiat. Phys. Chem. 154 (2019): 17-20. Abstract

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Marques, J. P., P. Indelicato, F. Parente, J. M. Sampaio, and J. P. Santos. "Ground-state Landé <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." Physical Review A 94 (2016): 042504. AbstractWebsite

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.

Martins, M. C., J. P. Santos, A. M. Costa, and F. Parente. "Transition wavelengths and probabilities for spectral lines of Zr III." The European Physical Journal D 39 (2006): 167-172. AbstractWebsite

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

Martins, M. C., J. P. Marques, A. M. Costa, J. P. Santos, F. Parente, S. Schlesser, Le E. - O. Bigot, and P. Indelicato. "Production and decay of sulfur excited species in an electron-cyclotron-resonance ion-source plasma." Physical Review A (Atomic, Molecular, and Optical Physics) 80 (2009): 032501. AbstractWebsite
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.
Martins, M. C., J. P. Santos, A. M. Costa, and F. Parente. "Transition wavelengths and probabilities for spectral lines of Zr III." The European Physical Journal D 39 (2006): 167-172. AbstractWebsite
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.
Martins, M. C., A. M. Costa, J. P. Santos, F. Parente, and P. Indelicato. "Relativistic calculation of two-electron one-photon and hypersatellite transition energies for 12<=Z<=30 elements." Journal of Physics B: Atomic and Molecular Physics 37 (2004): 3785-3795. AbstractWebsite

Energies of two-electron one-photon transitions from initial double K-hole states were computed using the Dirac–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.

Martins, M. C., J. P. Marques, A. M. Costa, J. P. Santos, F. Parente, S. Schlesser, E. O. Le Bigot, and P. Indelicato. "Production and decay of sulfur excited species in an electron-cyclotron-resonance ion-source plasma." Physical Review A 80 (2009): 032501. AbstractWebsite

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.

Martins, M. C., A. M. Costa, J. P. Santos, P. Indelicato, and F. Parente. "Interpretation of X-ray spectra emitted by Ar ions in an ECR ion source." Journal of Physics B: Atomic and Molecular Physics 34 (2001): 533-543. AbstractWebsite

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.

Mayo, R., M. Ortiz, F. Parente, and J. P. Santos. "Experimental and theoretical transition probabilities for lines arising from the 6p configurations of Au II." Journal of Physics B: Atomic, Molecular and Optical Physics 40 (2007): 4651. AbstractWebsite

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.

Mayo, R., M. Ortiz, F. Parente, and J. P. Santos. "Experimental and theoretical transition probabilities for lines arising from the 6p configurations of Au II." Journal of Physics B: Atomic, Molecular and Optical Physics 40 (2007): 4651. AbstractWebsite
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.
Ménesguen, Y., M. - C. Lépy, J. M. Sampaio, J. P. Marques, F. Parente, M. Guerra, P. Indelicato, and J. P. Santos. "{Experimental and theoretical determination of the L-fluorescence yields of bismuth}." Metrologia 55 (2018): 621-630. Abstract
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Ménesguen, Y., M. - C. Lépy, J. M. Sampaio, J. P. Marques, F. Parente, M. Guerra, P. Indelicato, J. P. Santos, P. Hönicke, and B. Beckhoff. "{A combined experimental and theoretical approach to determine X-ray atomic fundamental quantities of tin}." X-Ray Spectrom. 47 (2018): 341-351. Abstract
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Ménesguen, Y., {M. C. } Lépy, Y. Ito, M. Yamashita, S. Fukushima, M. Polasik, K. Słabkowska, Syrocki, E. Wȩder, P. Indelicato, {J. P. } Marques, {J. M. } Sampaio, M. Guerra, F. Parente, and {J. P. } Santos. "Precise x-ray energies of gadolinium determined by a combined experimental and theoretical approach." Journal Of Quantitative Spectroscopy & Radiative Transfer 236 (2019). 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.

Monteiro, C. M. B., F. D. Amaro, M. S. Sousa, M. Abdou-Ahmed, P. Amaro, F. Biraben, T. Chen, D. S. Covita, A. J. Dax, M. Diepold, L. M. P. Fernandes, B. Franke, S. Galtier, A. L. Gouvêa, J. Götzfried, T. Graf, T. W. Hansch, M. Hildebrandt, P. Indelicato, L. Julien, K. Kirch, A. Knecht, F. Kottmann, J. J. Krauth, Y. Liu, J. Machado, F. Mulhauser, B. Naar, T. Nebel, F. Nez, R. Pohl, J. P. Santos, J. M. F. dos Santos, K. Schuhmann, C. I. Szabo, D. Taqqu, J. F. C. A. Veloso, and A. Antognini. "{On the double peak structure of avalanche photodiode response to monoenergetic x-rays at various temperatures and bias voltages}." J. Inst. 13 (2018): C01033. Abstract
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Morrison, J. C., S. Boyd, L. Marsano, B. Bialecki, T. Ericsson, and J. P. Santos. "Numerical methods for solving the Hartree-Fock equations of diatomic molecules I." Communications in Computational Physics 5 (2008): 959-985. AbstractWebsite
The theory of domain decomposition is described and used to divide the variable domain of a diatomic molecule into separate regions which are solved independently. This approach makes it possible to use fast Krylov methods in the broad interior of the region while using explicit methods such as Gaussian elimination on the boundaries. As is demonstrated by solving a number of model problems, these methods enable one to obtain solutions of the relevant partial differential equations and eigenvalue equations accurate to six significant figures with a small amount of computational time. Since the numerical approach described in this article decomposes the variable space into separate regions where the equations are solved independently, our approach is very well-suited to parallel computing and offers the long term possibility of studying complex molecules by dividing them into smaller fragments that are calculated separately.
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.

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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. "Nuclear spin–spin constants, rotational g factor and susceptibility of sulphur hexafluoride." Mol. Phys. 110 (2012): 2163. AbstractWebsite

Following our previous study on spin–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–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.

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.

Palma, M. L., and J. P. Santos. "Nuclear spin–spin constants, rotational g factor and susceptibility of sulphur hexafluoride." Molecular Physics 110 (2012): 2163. AbstractWebsite

Following our previous study on spin–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–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.

Pé-Leve Santos, Sara C., Mariana Eloy Cruz, António M. E. Barroso, Catarina P. S. Fonseca, Mauro Guerra, Maria Luisa Carvalho, and Jose Paulo Santos. "Elemental characterization of plants and soils in Panasqueira tungsten mining region." Online (2013). AbstractWebsite
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Pessanha, S., M. Alves, J. M. Sampaio, J. P. Santos, M. L. Carvalho, and M. Guerra. "A novel portable energy dispersive X-ray fluorescence spectrometer with triaxial geometry." J. Inst. 12 (2017): P01014. Abstract
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