Frequency-Dependent Molecular Polarizability Calculated within an Interaction Model

Abstract

We have investigated different models for parameterizing the frequency-dependent molecular polarizability. The parameterization is based on an electrostatic model for interacting atoms and includes atomic polarizabilities, atom-type parameters describing the damping of the electric fields and the frequency dependence. One set of parameters has been used for each element. The investigation has been carried out for 115 molecules with the elements H, C, N, O, F, and Cl, for which the frequency-dependent polarizability tensor has been calculated with ab initio methods. We find that the static polarizability of aliphatic and aromatic compounds can be described with the same set of parameters. The conclusion is that a simple electrostatic model to a good degree can model the essential behavior of the frequency-dependent molecular polarizability.