Calculations Properties Elements of Methanol Molecule Including Vibrational Corrections Correlation and Electronic / Calculos de Propriedades Eletricas da Molecula de Metanol Incluindo Correções Vibracionais e Correlação Eletrônica

AUTOR(ES)
DATA DE PUBLICAÇÃO

2009

RESUMO

In this work we report results for the polarizability, and rst and second hyperpolarizabilities of the methanol molecule including vibrational corrections and electron correlation eects. The Vibrational corrections were computed using the perturbation theoretic approach of Bishop and Kirtman and the electron correlation eects 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 nite-eld scheme. Comparisons of our CCSD(T) values with previous TDHF result show that the electron correlation eects, 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.

ASSUNTO(S)

polarization (nuclear physics) polarização (física molecular) polarization (molecular physics) 1. polarização (física molecular)-metanol 2. polarização (física nuclear)-metanol 3. polarização (eletricidade)-metanol 4. metanol polarization (electric) polarização (eletricidade) polarização (física nuclear) fisica da materia condensada

ACESSO AO ARTIGO

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