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https://repositorio.ufba.br/handle/ri/6504
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Campo DC | Valor | Lengua/Idioma |
---|---|---|
dc.contributor.author | Rivelino, Roberto | - |
dc.contributor.author | Cabral, B. J. Costa | - |
dc.contributor.author | Coutinho, Kaline | - |
dc.contributor.author | Canuto, Sylvio | - |
dc.creator | Rivelino, Roberto | - |
dc.creator | Cabral, B. J. Costa | - |
dc.creator | Coutinho, Kaline | - |
dc.creator | Canuto, Sylvio | - |
dc.date.accessioned | 2012-07-30T18:44:36Z | - |
dc.date.issued | 2005-05-17 | - |
dc.identifier.issn | 0009-2614 | - |
dc.identifier.uri | http://www.repositorio.ufba.br/ri/handle/ri/6504 | - |
dc.description | Trabalho completo: acesso restrito, p. 13–17 | pt_BR |
dc.description.abstract | The electronic polarization of liquid acetonitrile is investigated using the sequential Monte Carlo/quantum mechanics methodology. Second-order Møller–Plesset and density-functional theory calculations of the dipole moment are performed on statistically uncorrelated structures of liquid acetonitrile generated by the MC simulation. Our best result, obtained at the MP2/aug-cc-pVTZ level, gives an average dipole moment of 4.65 ± 0.19 D, in agreement with an experimental prediction of 4.5 ± 0.1 D. This result corresponds to an increase of 0.71 ± 0.19 D in going from the gas to the liquid state. | pt_BR |
dc.language.iso | en | pt_BR |
dc.publisher | Elsevier | pt_BR |
dc.source | http://dx.doi.org/10.1016/j.cplett.2005.03.049 | pt_BR |
dc.title | Electronic polarization in liquid acetonitrile: A sequential Monte Carlo/quantum mechanics investigation | pt_BR |
dc.title.alternative | Chemical Physics Letters | pt_BR |
dc.type | Artigo de Periódico | pt_BR |
dc.identifier.number | v. 407, n.1–3 | pt_BR |
dc.embargo.liftdate | 10000-01-01 | - |
Aparece en las colecciones: | Artigo Publicado em Periódico (FIS) |
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