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metadata.dc.type: | Artigo de Periódico |
Title: | Electronic polarization in liquid acetonitrile: A sequential Monte Carlo/quantum mechanics investigation |
Other Titles: | Chemical Physics Letters |
Authors: | Rivelino, Roberto Cabral, B. J. Costa Coutinho, Kaline Canuto, Sylvio |
metadata.dc.creator: | Rivelino, Roberto Cabral, B. J. Costa Coutinho, Kaline Canuto, Sylvio |
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. |
Publisher: | Elsevier |
URI: | http://www.repositorio.ufba.br/ri/handle/ri/6504 |
Issue Date: | 17-May-2005 |
Appears in Collections: | Artigo Publicado em Periódico (FIS) |
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