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Journal Article
Santos, J. P., A. M. Costa, M. C. Martins, F. Parente, and P. Indelicato. "Modeling praseodymium K X-ray lines in an electron beam ion trap." Eur. Phys. J. D 66 (2012): 202. AbstractWebsite

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.

Santos, J. P., A. M. Costa, M. C. Martins, F. Parente, and P. Indelicato. "Modeling praseodymium K X-ray lines in an electron beam ion trap." The European Physical Journal D 66 (2012): 202. AbstractWebsite

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.

Guerra, M., F. Parente, P. Indelicato, and J. P. Santos. "Modified binary encounter Bethe model for electron-impact ionization." International Journal of Mass Spectrometry Accepted (2011). 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.

Guerra, M., F. Parente, P. Indelicato, and J. P. Santos. "Modified binary encounter Bethe model for electron-impact ionization." Int. J. Mass Spectrom. 313 (2012): 1. AbstractWebsite

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.

Guerra, M., F. Parente, P. Indelicato, and J. P. Santos. "Modified binary encounter Bethe model for electron-impact ionization." International Journal of Mass Spectrometry 313 (2012): 1. AbstractWebsite

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.

Guerra, M., P. Amaro, J. Machado, and J. P. Santos. "Modified Binary-Encounter-Bethe Model for Electron Impact Ionization Cross Sections of Highly Charged Ions ." Journal of Physics: Conference Series 635 (2015): 052067. AbstractWebsite
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Tendeiro, Diogo, Gonçalo Lopes, Pedro Vieira, and Jose Paulo Santos. "Monte Carlo simulation of laser beams interaction with the human eye using Geant4." BioMedical Engineering OnLine 13 (2014): 58. AbstractWebsite
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Tendeiro, Diogo, Gonçalo Lopes, Pedro Vieira, and Jose Paulo Santos. "Monte Carlo simulation of laser beams interaction with the human eye using Geant4." BioMedical Engineering OnLine 13 (2014): 58. AbstractWebsite
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Santos, J. P., J. P. Marques, F. Parente, E. Lindroth, S. Boucard, and P. Indelicato. "Multiconfiguration Dirac-Fock calculation of 2s1/2-2p3/2 transition energies in highly ionized bismuth, thorium, and uranium." The European Physical Journal D 1 (1998): 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

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.

Santos, J. P., M. Guerra, and F. Parente. "New expression for the K-shell ionization." Journal of Physics: Conference Series Accepted (2011).
Santos, J. P., M. Guerra, and F. Parente. "New expression for the K-shell ionization." J. Phys.: Conf. Ser. 388 (2012): 042047. AbstractWebsite

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.

Santos, J. P., M. Guerra, and F. Parente. "New expression for the K-shell ionization." Journal of Physics: Conference Series 388 (2012): 042047. AbstractWebsite

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.

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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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. "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.

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.
Kasthurirangan, S., J. K. Saha, A. N. Agnihotri, S. Bhattacharyya, D. Misra, A. Kumar, P. K. Mukherjee, J. P. Santos, A. M. Costa, P. Indelicato, T. K. Mukherjee, and L. C. Tribedi. "Observation of 2p3 d (1Po)→ 1s3d (1De) Radiative Transition in He-like Si, S, and Cl Ions." Physical Review Letters 111 (2013): 243201. AbstractWebsite
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Kasthurirangan, S., J. K. Saha, A. N. Agnihotri, S. Bhattacharyya, D. Misra, A. Kumar, P. K. Mukherjee, J. P. Santos, A. M. Costa, P. Indelicato, T. K. Mukherjee, and L. C. Tribedi. "Observation of 2p3 d (1Po)→ 1s3d (1De) Radiative Transition in He-like Si, S, and Cl Ions." Physical Review Letters 111 (2013): 243201. AbstractWebsite
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Togawa, M., S. Kühn, C. Shah, P. Amaro, R. Steinbrügge, J. Stierhof, N. Hell, M. Rosner, K. Fujii, M. Bissinger, R. Ballhausen, M. Hoesch, J. Seltmann, S. Park, F. Grilo, F. S. Porter, J. P. Santos, M. Chung, T. Stöhlker, J. Wilms, T. Pfeifer, G. V. Brown, M. A. Leutenegger, S. Bernitt, and Crespo J. R. López-Urrutia. "Observation of strong two-electron–one-photon transitions in few-electron ions." Physical Review A 102 (2020). AbstractWebsite
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Amaro, P., F. Fratini, S. Fritzsche, P. Indelicato, J. P. Santos, and A. Surzhykov. "Parametrization of the angular correlation and degree of linear polarization in two-photon decays of hydrogenlike ions." Phys. Rev. A 86 (2012): 042509. AbstractWebsite

The spontaneous two-photon emission in hydrogenlike ions is investigated within the framework of second- order perturbation theory and Dirac’s equation. Special attention is paid to the angular correlation of the emitted photons as well as to the degree of linear polarization of one of the two photons, if the second is just observed under arbitrary angles. Expressions for the angular correlation and the degree of linear polarization are expanded in powers of cosine functions of the two-photon opening angle, whose coefficients depend on the atomic number and the energy sharing of the emitted photons. The effects of including higher (electric and magnetic) multipoles upon the emitted photon pairs beyond the electric-dipole approximation are also discussed. Calculations of the coefficients are performed for the transitions 2s1/2 → 1s1/2, 3d3/2 → 1s1/2, and 3d5/2 → 1s1/2, along the entire hydrogen isoelectronic sequence (1

Amaro, P., F. Fratini, S. Fritzsche, P. Indelicato, J. P. Santos, and A. Surzhykov. "Parametrization of the angular correlation and degree of linear polarization in two-photon decays of hydrogenlike ions." Physical Review A 86 (2012): 042509. AbstractWebsite

The spontaneous two-photon emission in hydrogenlike ions is investigated within the framework of second- order perturbation theory and Dirac’s equation. Special attention is paid to the angular correlation of the emitted photons as well as to the degree of linear polarization of one of the two photons, if the second is just observed under arbitrary angles. Expressions for the angular correlation and the degree of linear polarization are expanded in powers of cosine functions of the two-photon opening angle, whose coefficients depend on the atomic number and the energy sharing of the emitted photons. The effects of including higher (electric and magnetic) multipoles upon the emitted photon pairs beyond the electric-dipole approximation are also discussed. Calculations of the coefficients are performed for the transitions 2s1/2 → 1s1/2, 3d3/2 → 1s1/2, and 3d5/2 → 1s1/2, along the entire hydrogen isoelectronic sequence (1 Z 100).