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Chemical Physics Letters

By Roberto Rivelino, B.J. Costa Cabral, Kaline Coutinho and Sylvio Canuto


Trabalho completo: acesso restrito, p. 13–17The 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
Year: 2012
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