Tensores polares atomicos e energias das camadas internas

AUTOR(ES)

Anselmo Elcana de Oliveira

DATA DE PUBLICAÇÃO

1999

RESUMO

Atomic polar tensors were calculated for the group IV hydrides: CH4, SiH4, GeH4 and SnH4 based on the resolution of the sign ambiguities in the dipole moment derivatives using principal component analysis and ab initio calculations. The proposed tensors result from the analysis of different sets of experimental intensity values of gas phase infrared fundamental bands. Normal coordinate analysis was performed for the benzene molecule and its atomic polar tensors were calculated. Polar tensors were also calculated for hexafluorobenzene and CCl4. Mean dipole moment derivatives were calculated for all these molecules and were proposed to substitute atomic charges in the simple potential model of Siegbahn and coworkers. Correlations between mean dipole moment derivatives and the carbon 1s, silicon 2p and germanium 3p core electron binding energies obtained from X-ray photoelectron spectroscopy were verified for the chlorofluoromethanes, fluorosilanes and fluorogermanes. The simple potential model was also applied to core ionization energies and mean dipole moment derivatives of boron-, nitrogen- and oxygen-containing molecules.

ASSUNTO(S)

raios x

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