Detalhes bibliográficos
| Ano de defesa: |
2009 |
| Autor(a) principal: |
Dutra, Adriano da Silva
 |
| Orientador(a): |
Castro, Marcos Antônio de
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| Banca de defesa: |
Não Informado pela instituição |
| Tipo de documento: |
Dissertação
|
| Tipo de acesso: |
Acesso aberto |
| Idioma: |
por |
| Instituição de defesa: |
Universidade Federal de Goiás
|
| Programa de Pós-Graduação: |
Programa de Pós-graduação em Física (IF)
|
| Departamento: |
Instituto de Física - IF (RG)
|
| País: |
Brasil
|
| Palavras-chave em Português: |
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| Área do conhecimento CNPq: |
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| Link de acesso: |
http://repositorio.bc.ufg.br/tede/handle/tde/2871
|
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. |
