Ab initiocalculation of spin-orbit coupling constants for gaussian lobe and gaussian-type wave functions

Abstract

The spin-orbit coupling constants of a series of diatomic compounds containing first row atoms have been calculated using ab initio molecular wave functions with gaussian lobe and gaussian-type basis sets. In most cases, fair agreement with the experimental values has been achieved. It is pointed out that multicentre terms have almost no effect on the spin-orbit coupling constant. Furthermore, suggestions for a one-electron approximation using effective nuclear charges are presented.