Cálculos de propriedades elétricas da metanol incluindo correções vibracionais e correlação eletrônica
Carregando...
Arquivos
Data
2009
Autores
Título da Revista
ISSN da Revista
Título de Volume
Editor
Universidade Federal de Goiás
Resumo
In this work we report results for the polarizability, and first and second hyperpolariz-
abilities of the methanol molecule including vibrational corrections and electron correlation
effects. The Vibrational corrections were computed using the perturbation theoretic approach of Bishop and Kirtman and the electron correlation effects were taken into account through the CCSD(T) method implemented in the GAUSSIAN 03 program. The electronic contributions to the electric properties were calculated using the finite-field scheme. Comparisons of our CCSD(T) values with previous TDHF result show that the electron correlation effects, are in general, important. An analysis of the importance of the vibrational corrections shows that the zpva correction is not negligible, specially for the hyperpolarizabilities. The pv correction is, in general, important and the double-harmonic approximation is suitable to the calculation of this correction for most of the nonlinear optical processes studied.
Descrição
Palavras-chave
Citação
DUTRA, Adriano da Silva. Cálculos de propriedades elétricas da metanol incluindo correções vibracionais e correlação eletrônica. 2009. 64 f. Dissertação (Mestrado em Física) - Instituto de Física, Universidade Federal de Goiás, Goiânia, 2009.