Electronic polarization in liquid acetonitrile: A sequential Monte Carlo/quantum mechanics investigation

dc.creatorRivelino, Roberto
dc.creatorCabral, B. J. Costa
dc.creatorCoutinho, Kaline
dc.creatorCanuto, Sylvio
dc.creatorRivelino, Roberto
dc.creatorCabral, B. J. Costa
dc.creatorCoutinho, Kaline
dc.creatorCanuto, Sylvio
dc.date.accessioned2022-10-07T15:37:01Z
dc.date.available2022-10-07T15:37:01Z
dc.date.issued2005-05-17
dc.identifier0009-2614
dc.identifierhttp://www.repositorio.ufba.br/ri/handle/ri/6504
dc.identifierv. 407, n.1–3
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/4005422
dc.description.abstractThe 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.
dc.languageen
dc.publisherElsevier
dc.sourcehttp://dx.doi.org/10.1016/j.cplett.2005.03.049
dc.titleElectronic polarization in liquid acetonitrile: A sequential Monte Carlo/quantum mechanics investigation
dc.typeArtigo de Periódico


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