Optical Properties of Atoms and Diatomic Molecules Calculated by a Time-Dependent Coupled Hartree–Fock Method

Abstract

A time-dependent coupled Hartree–Fock perturbation theory which employs basis sets more flexible than those of many previous methods is used to calculate the dynamic polarizabilities of He, Be, Ne, H2, LiH, Li2, and HF. From these values, transition frequencies, indices of refraction, and Verdet constants are computed. The calculations are carried out using several combinations of the dipole length, velocity, and acceleration operators. Approximations of the results by polynomials and by Padé approximants are discussed.