Two additive schemes for resolving average molecular electric dipole polarizabilities into atomic contributions, based on the acceleration gauge for the electric dipole, are outlined. Extended calculations have been carried out for a few terms of the alkane series to test the reliability of the partition method. Gross atomic isotropic contributions evaluated for carbon, alpha(Av)(C)approximate to 5.7 a.u., and hydrogen, alpha(Av)(H)approximate to 2.7 a.u., are actually transferable from molecule to molecule, and can be used to predict fairly accurate average polarizabilities of higher homologous molecules in the alkane series. (C) 1998 American Institute of Physics. [S0021-9606(98)30732-1].
Resolution of alkane molecular polarizabilities into atomic terms / M. B., Ferraro; M. C., Caputo; Lazzeretti, Paolo. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 109:(1998), pp. 2987-2993.
Resolution of alkane molecular polarizabilities into atomic terms
LAZZERETTI, Paolo
1998
Abstract
Two additive schemes for resolving average molecular electric dipole polarizabilities into atomic contributions, based on the acceleration gauge for the electric dipole, are outlined. Extended calculations have been carried out for a few terms of the alkane series to test the reliability of the partition method. Gross atomic isotropic contributions evaluated for carbon, alpha(Av)(C)approximate to 5.7 a.u., and hydrogen, alpha(Av)(H)approximate to 2.7 a.u., are actually transferable from molecule to molecule, and can be used to predict fairly accurate average polarizabilities of higher homologous molecules in the alkane series. (C) 1998 American Institute of Physics. [S0021-9606(98)30732-1].
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