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2010
Santos, J. P., A. M. Costa, J. P. Marques, M. C. Martins, P. Indelicato, and F. Parente. "X-ray-spectroscopy analysis of electron-cyclotron-resonance ion-source plasmas." Physical Review A 82 (2010): 062516. AbstractWebsite
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.
Santos, J. P., A. M. Costa, J. P. Marques, M. C. Martins, P. Indelicato, and F. Parente. "X-ray-spectroscopy analysis of electron-cyclotron-resonance ion-source plasmas." Physical Review A 82 (2010): 062516. AbstractWebsite

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.

2009
Guerra, M., F. Parente, and J. P. Santos. "Electron impact ionization of atomic target inner-shells." Journal of Physics: Conference Series 194 (2009): 042047. AbstractWebsite
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.
Guerra, M., F. Parente, and J. P. Santos. "Electron impact ionization of atomic target inner-shells." Journal of Physics: Conference Series 194 (2009): 042047. AbstractWebsite

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.

Surzhykov, A., J. P. Santos, P. Amaro, and P. Indelicato. "Negative-continuum effects on the two-photon decay rates of hydrogenlike ions." Physical Review A (Atomic, Molecular, and Optical Physics) 80 (2009): 052511. AbstractWebsite
Two-photon decay of hydrogenlike ions is studied within the framework of second-order perturbation theory, based on the relativistic Dirac's equation. Special attention is paid to the effects arising from the summation over the negative-energy (intermediate virtual) states that occur in such a framework. In order to investigate the role of these states, detailed calculations have been carried out for the 2s1/2–>1s1/2 and 2p1/2–>1s1/2 transitions in neutral hydrogen H as well as for hydrogenlike xenon Xe53+ and uranium U91+ ions. We found that for a correct evaluation of the total and energy-differential decay rates, summation over the negative-energy part of Dirac's spectrum should be properly taken into account both for high-Z and low-Z atomic systems.
Surzhykov, A., J. P. Santos, P. Amaro, and P. Indelicato. "Negative-continuum effects on the two-photon decay rates of hydrogenlike ions." Physical Review A 80 (2009): 052511. AbstractWebsite

Two-photon decay of hydrogenlike ions is studied within the framework of second-order perturbation theory, based on the relativistic Dirac's equation. Special attention is paid to the effects arising from the summation over the negative-energy (intermediate virtual) states that occur in such a framework. In order to investigate the role of these states, detailed calculations have been carried out for the 2s1/2-->1s1/2 and 2p1/2-->1s1/2 transitions in neutral hydrogen H as well as for hydrogenlike xenon Xe53+ and uranium U91+ ions. We found that for a correct evaluation of the total and energy-differential decay rates, summation over the negative-energy part of Dirac's spectrum should be properly taken into account both for high-Z and low-Z atomic systems.

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. 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.

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.

Pinto, R. M., A. A. Dias, and M. L. Costa. "Theoretical study of the molecular properties of methyl 2-azidopropionate and methyl 3-azidopropionate." Journal of Molecular Structure: THEOCHEM 894 (2009): 80-87. AbstractWebsite

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).

2008
Santos, J. P., and F. Parente. "Ionisation of phosphorus, arsenic, antimony, and bismuth by electron impact." The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics 47 (2008): 339-350. AbstractWebsite
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.
Santos, J. P., and F. Parente. "Ionisation of phosphorus, arsenic, antimony, and bismuth by electron impact." The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics 47 (2008): 339-350. AbstractWebsite

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.

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.
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.

Santos, J. P., M. C. Martins, A. M. Costa, P. Indelicato, and F. Parente. "X-ray spectra emitted by Cl14+ ions in ECRIS plasmas." Vacuum 82 (2008): 1522-1524. AbstractWebsite
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.
Santos, J. P., M. C. Martins, A. M. Costa, P. Indelicato, and F. Parente. "X-ray spectra emitted by Cl14+ ions in ECRIS plasmas." Vacuum 82 (2008): 1522-1524. AbstractWebsite

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.

2007
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.

Indelicato, P., J. P. Santos, S. Boucard, and J. P. Descalux. "QED and relativistic corrections in superheavy elements." The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics 45 (2007): 155-170. AbstractWebsite
In this paper we review the different relativistic and QED contributions to energies, ionic radii, transition probabilities and Landé g-factors in super-heavy elements, with the help of the MultiConfiguration Dirac-Fock method (MCDF). The effects of taking into account the Breit interaction to all orders by including it in the self-consistent field process are demonstrated. State of the art radiative corrections are included in the calculation and discussed. We also study the non-relativistic limit of MCDF calculation and find that the non-relativistic offset can be unexpectedly large.
Indelicato, P., J. P. Santos, S. Boucard, and J. P. Descalux. "QED and relativistic corrections in superheavy elements." The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics 45 (2007): 155-170. AbstractWebsite

In this paper we review the different relativistic and QED contributions to energies, ionic radii, transition probabilities and Landé g-factors in super-heavy elements, with the help of the MultiConfiguration Dirac-Fock method (MCDF). The effects of taking into account the Breit interaction to all orders by including it in the self-consistent field process are demonstrated. State of the art radiative corrections are included in the calculation and discussed. We also study the non-relativistic limit of MCDF calculation and find that the non-relativistic offset can be unexpectedly large.Topical Issue on the Atomic Properties of the Heaviest Elements

Costa, A. M., M. C. Martins, J. P. Santos, P. Indelicato, and F. Parente. "Relativistic calculation of Kα hypersatellite line energies and transition probabilities for selected atoms with 12<=Z<=80." Journal of Physics B: Atomic, Molecular and Optical Physics 40 (2007): 57. AbstractWebsite
The transition probabilities of Kα 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 Kα1h/Kα2h line intensity ratio, Kα1h and Kα2h line energy shifts and Kα1h to Kα2h 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.
Costa, A. M., M. C. Martins, J. P. Santos, P. Indelicato, and F. Parente. "Relativistic calculation of K&alpha; hypersatellite line energies and transition probabilities for selected atoms with 12 ≤ Z ≤ 80." Journal of Physics B: Atomic, Molecular and Optical Physics 40 (2007): 57. AbstractWebsite

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.

2006
Costa, A. M., M. C. Martins, J. P. Santos, P. Indelicato, and F. Parente. "Relativistic calculation of Kβ hypersatellite energies and transition probabilities for selected atoms with 13 ≤ Z ≤ 80." Journal of Physics B: Atomic and Molecular Physics 39 (2006): 2355-2366. AbstractWebsite

Energies and transition probabilities of Kβ hypersatellite lines are computed using the Dirac–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