Author/Authors :
Rivelino، نويسنده , , Roberto and Cabral، نويسنده , , B.J. Costa and Coutinho، نويسنده , , Kaline and Canuto، نويسنده , , Sylvio، نويسنده ,
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.
