Santos, J. P., M. L. Costa, R. I. Olariu, and F. Parente. "
Theoretical study of the molecular properties of benzyl azide, 2-, 3- and 4-methyl benzyl azide."
The European Physical Journal D - Atomic, Molecular and Optical Physics 39 (2006): 379-384.
AbstractAb 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.
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.
AbstractWavelengths 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.
Santos, J. P., F. Parente, S. Boucard, P. Indelicato, and J. P. Desclaux. "
X-ray energies of circular transitions and electrons screening in kaonic atoms."
Physical Review A 71 (2005): 032501.
AbstractThe 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.