dc.creator | Rivelino, Roberto | |
dc.creator | Cabral, B. J. Costa | |
dc.creator | Coutinho, Kaline | |
dc.creator | Canuto, Sylvio | |
dc.creator | Rivelino, Roberto | |
dc.creator | Cabral, B. J. Costa | |
dc.creator | Coutinho, Kaline | |
dc.creator | Canuto, Sylvio | |
dc.date.accessioned | 2022-10-07T15:37:01Z | |
dc.date.available | 2022-10-07T15:37:01Z | |
dc.date.issued | 2005-05-17 | |
dc.identifier | 0009-2614 | |
dc.identifier | http://www.repositorio.ufba.br/ri/handle/ri/6504 | |
dc.identifier | v. 407, n.1–3 | |
dc.identifier.uri | http://repositorioslatinoamericanos.uchile.cl/handle/2250/4005422 | |
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. | |
dc.language | en | |
dc.publisher | Elsevier | |
dc.source | http://dx.doi.org/10.1016/j.cplett.2005.03.049 | |
dc.title | Electronic polarization in liquid acetonitrile: A sequential Monte Carlo/quantum mechanics investigation | |
dc.type | Artigo de Periódico | |