José Paulo Santos

The C 1s and N 1s photoelectron spectra of gas-phase 5-aminotetrazole (5ATZ) were recorded using synchrotron radiation, with the aim of evaluating 1H/2H tautomer population ratios. The core-electron binding energies (CEBEs) were estimated from computational results, using the delta self-consistent-field (ΔSCF) approach. Simulated spectra were generated using these CEBEs and the results from Gaussian-n (Gn, n=1, 2 and 3) and Complete Basis Set (CBS-4M and CBS-Q) methods. Results reveal the almost exclusive predominance of the 2H-tautomer, with a 1H/2H ratio of ca. 0.12/0.88, taken from a gross analysis of the XPS C 1s spectrum, recorded at 365 K.

The C 1s and N 1s photoelectron spectra of gas-phase 5-aminotetrazole (5ATZ) were recorded using synchrotron radiation, with the aim of evaluating 1H/2H tautomer population ratios. The core-electron binding energies (CEBEs) were estimated from computational results, using the delta self-consistent-field (ΔSCF) approach. Simulated spectra were generated using these CEBEs and the results from Gaussian-n (Gn, n=1, 2 and 3) and Complete Basis Set (CBS-4M and CBS-Q) methods. Results reveal the almost exclusive predominance of the 2H-tautomer, with a 1H/2H ratio of ca. 0.12/0.88, taken from a gross analysis of the XPS C 1s spectrum, recorded at 365 K.

The relative populations of the 1H- and 2H-tautomer of gas-phase 5-methyltetrazole (5MTZ) have been assessed through core-level photoelectron spectroscopy, and compared with the results obtained from Gaussian-n (Gn, n = 1, 2 and 3) and Complete Basis Set methods (CBS-4M and CBS-Q). The C 1s and N 1s core‚Äìelectron binding energies (CEBEs) for each ionization site of both tautomers have been computed using the Œîself-consistent-field (ŒîSCF) approach. The C 1s and N 1s XPS spectra, obtained at 313 K, yield a 1H/2H tautomer ratio of ca. 0.16/0.84 and 0.21/0.79, respectively.

Chemical Physics Letters, 516 (2011) 149-153. doi:10.1016/j.cplett.2011.10.001

The relative populations of the 1H- and 2H-tautomer of gas-phase 5-methyltetrazole (5MTZ) have been assessed through core-level photoelectron spectroscopy, and compared with the results obtained from Gaussian-n (Gn, n = 1, 2 and 3) and Complete Basis Set methods (CBS-4M and CBS-Q). The C 1s and N 1s core‚Äìelectron binding energies (CEBEs) for each ionization site of both tautomers have been computed using the Œîself-consistent-field (ŒîSCF) approach. The C 1s and N 1s XPS spectra, obtained at 313 K, yield a 1H/2H tautomer ratio of ca. 0.16/0.84 and 0.21/0.79, respectively.

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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.