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Campo DC | Valor | Idioma |
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dc.contributor.author | Cunha, Silvio do Desterro | - |
dc.contributor.author | Oliveira, H. C. B. de | - |
dc.contributor.author | Fonseca, T. L. | - |
dc.contributor.author | Castro, M. A. | - |
dc.contributor.author | Amaral, O. A. V. | - |
dc.creator | Cunha, Silvio do Desterro | - |
dc.creator | Oliveira, H. C. B. de | - |
dc.creator | Fonseca, T. L. | - |
dc.creator | Castro, M. A. | - |
dc.creator | Amaral, O. A. V. | - |
dc.date.accessioned | 2013-12-11T11:09:47Z | - |
dc.date.available | 2013-12-11T11:09:47Z | - |
dc.date.issued | 2003 | - |
dc.identifier.issn | 0021-9606 | - |
dc.identifier.uri | http://repositorio.ufba.br/ri/handle/ri/14087 | - |
dc.description | p. 8417-8423 | pt_BR |
dc.description.abstract | In this work the static electric properties of azo-enaminones, with special emphasis to the vector component of the first hyperpolarizability βvec, are determined at the Hartree–Fock (HF) level with the electron correlation (EC) effects included through the second-order Møller–Plesset perturbation theory (MP2). The ab initio results, in accordance with previous semiempirical calculations, show that appropriate choices of substituents to be incorporated to the molecular structure can have a marked influence on the first hyperpolarizability. An initial study about the changes on the βvec values of these compounds, as a result of the incorporation of different donor groups, indicates that this property increases as function of the donor group strength tending to a saturated value. A comparison between our HF and MP2 results, for all compounds studied here, show that the βvec values are strongly affected by the effects of the electron correlation correction. | pt_BR |
dc.language.iso | en | pt_BR |
dc.rights | Acesso Aberto | pt_BR |
dc.source | http://dx.doi.org.ez10.periodicos.capes.gov.br/10.1063/1.1612474 | pt_BR |
dc.title | Theoretical study of the static first hyperpolarizability of azo-enaminone compounds | pt_BR |
dc.title.alternative | Journal of Chemical Physics | pt_BR |
dc.type | Artigo de Periódico | pt_BR |
dc.identifier.number | v. 119 n. 16 | pt_BR |
dc.publisher.country | Brasil | pt_BR |
Aparece nas coleções: | Artigo Publicado em Periódico (Química) |
Arquivos associados a este item:
Arquivo | Descrição | Tamanho | Formato | |
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S. Cunha.pdf | 236,18 kB | Adobe PDF | Visualizar/Abrir |
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