An atom monopolendash;dipole interaction model with charge transfer for the treatment of polarizabilities of pgr;hyphen;bonded molecules.

摘要

A classical model of the polarizability of pgr;hyphen;bonded molecules is developed. The model is an extension of the atom dipole model which allows charge transfer within the molecule to reproduce the effect of delocalized pgr; electrons. The model is applied to several test systems and is found to provide better agreement with experimental polarizabilities than the atom dipole model.