José Paulo Santos

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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.

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.

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).

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.

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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.

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

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–Fock method. Transition rates are also evaluated.

The two-photon absorption of few-electron ions has been studied by using second-order perturbation theory and Dirac's relativistic equation. Within this framework, the general expressions for the excitation cross sections and rates are derived including a full account of the higher-order multipole terms in the expansion of the electron-photon interaction. While these expressions can be applied to any ion, independent of its particular shell structure, detailed computations are carried out for the two-photon absorption of hydrogen-, helium-, and berylliumlike ions and are compared with the available theoretical and experimental data. The importance of relativistic and nondipole effects in the analysis and computation of induced two-photon transitions is pointed out. Moreover, we discuss the potential of these transitions for atomic parity-violation studies in the high-Z domain.

The two-photon absorption of few-electron ions has been studied by using second-order perturbation theory and Dirac's relativistic equation. Within this framework, the general expressions for the excitation cross sections and rates are derived including a full account of the higher-order multipole terms in the expansion of the electron-photon interaction. While these expressions can be applied to any ion, independent of its particular shell structure, detailed computations are carried out for the two-photon absorption of hydrogen-, helium-, and berylliumlike ions and are compared with the available theoretical and experimental data. The importance of relativistic and nondipole effects in the analysis and computation of induced two-photon transitions is pointed out. Moreover, we discuss the potential of these transitions for atomic parity-violation studies in the high-Z domain.

An ultrasonic assisted solid‚Äìliquid extraction method was developed to determine the level of lead in the brain and urine of rats. Lead was determined by electrothermal atomic absorption spectrometry with longitudinal-Zeeman background correction. Several analytical drawbacks were addressed and overcome, namely small brain sample mass and the formation of precipitate in the urine samples. Utrasonication provided by an ultrasonic probe succeeded in extracting lead from brain samples. Furthermore, it was demonstrated that the formation of a precipitate lowered the lead content in the liquid phase of the urine. Lead was back extracted from the precipitate to the liquid phase with the aid of ultrasonic energy and acidifying the urine with 10% v/v nitric acid. A microwave-assisted acid digestion protocol was used to check the completeness of the lead extraction. The within bath and between bath precision was 5% (n = 9) and 7% (n = 3) respectively. The limit of quantification was 1.05 Œºg g‚àí1 for brain samples and 2.1 Œºg L‚àí1 for urine samples. A total of 6 samples of urine and 12 samples of brain from control rats and another 6 samples of urine and 12 samples of brain from rats fed with tap water rich in lead acetate were used in this research. Lead levels in brain and urine from exposed rats ranged from1.9 ¬± 0.2 Œºg g‚àí1 to 3.5 ¬± 0.2 Œºg g‚àí1 and from 752 ¬± 56 Œºg L‚àí1 to 60.9 ¬± 1.2 mg L‚àí1 respectively. Statistically significant differences of levels of lead in brain and urine were found between exposed and non exposed rats.

An ultrasonic assisted solid‚Äìliquid extraction method was developed to determine the level of lead in the brain and urine of rats. Lead was determined by electrothermal atomic absorption spectrometry with longitudinal-Zeeman background correction. Several analytical drawbacks were addressed and overcome, namely small brain sample mass and the formation of precipitate in the urine samples. Utrasonication provided by an ultrasonic probe succeeded in extracting lead from brain samples. Furthermore, it was demonstrated that the formation of a precipitate lowered the lead content in the liquid phase of the urine. Lead was back extracted from the precipitate to the liquid phase with the aid of ultrasonic energy and acidifying the urine with 10% v/v nitric acid. A microwave-assisted acid digestion protocol was used to check the completeness of the lead extraction. The within bath and between bath precision was 5% (n = 9) and 7% (n = 3) respectively. The limit of quantification was 1.05 Œºg g‚àí1 for brain samples and 2.1 Œºg L‚àí1 for urine samples. A total of 6 samples of urine and 12 samples of brain from control rats and another 6 samples of urine and 12 samples of brain from rats fed with tap water rich in lead acetate were used in this research. Lead levels in brain and urine from exposed rats ranged from1.9 ¬± 0.2 Œºg g‚àí1 to 3.5 ¬± 0.2 Œºg g‚àí1 and from 752 ¬± 56 Œºg L‚àí1 to 60.9 ¬± 1.2 mg L‚àí1 respectively. Statistically significant differences of levels of lead in brain and urine were found between exposed and non exposed rats.

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

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Radiation Physics and Chemistry, 98 + (2014) 132-149. doi:10.1016/j.radphyschem.2014.01.015

Radiation Physics and Chemistry, 98 + (2014) 132-149. doi:10.1016/j.radphyschem.2014.01.015

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

The QED contribution to the energies of the circular (n, = n–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 Källén 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