AN EMPIRICAL-METHOD TO CALCULATE AVERAGE MOLECULAR POLARIZABILITIES FROM THE DEPENDENCE OF EFFECTIVE ATOMIC POLARIZABILITIES ON NET ATOMIC CHARGE

Abstract

An empirical method for the calculation of average molecular polarizability is introduced. In this method, the effective atomic polarizabilities are described as a function of net atomic charges which are obtained with the modified partial equalization of orbital electronegativity (M-PEOE) method. The effective atomic polarizability is derived with the aid of the Thomas-Fermi model of multiply-charged spherical ions. The calculated polarizabilities agree well with experimental data. Nonbonded potential parameters are also calculated as a function of net atomic charges from the effective atomic polarizabilities.