Calculation of molecular electric polarizabilities and dipole moments. I. General theory and application to the hydrogen molecule

Abstract

We analyze a number of different procedures for calculating molecular electric polarizabilities. We find that one particular method should give reliable polarizablitiy values for nonpolar molecules, having no permanent electric dipole. It seems questionable that this method will yield accurate polarizability values for polar molecules, but in that case it may be used to calculate the electric dipole moment. We use the method to calculate the electric polarizabilities of the hydrogen molecule and the hydrogen molecular ion and we obtain satisfactory results.