Atom charge transfer in molecular polarizabilities: application of the Olson-Sundberg model to aliphatic and aromatic hydrocarbons

Abstract

The atom monopole-dipole interaction model of Olson and Sundberg is used to calculate molecular dipole polarizability tensors of aliphatic and aromatic hydrocarbons for light in the visible region. Atom monopole and dipole polarizabilities are optimized to fit experimental mean polarizabilities and anisotropies for seven alkanes and five planar aromatic hydrocarbons. For alkanes the best fit is obtained with vanishing atom monopole polarizabilities; i.e., for the model in which no atom charge transfer occurs. For the planar aromatic molecules the best fit is obtained by a model which includes both monopole and dipole atom polarizabilities for the horizontal (in-plane) components and only dipole polarizabilities in the vertical (out-of-plane) components