Electronic dipole and transition moments from the relativistic CI wave function: Application to HI

Abstract

A method has been developed to allow calculation of the electronic dipole and transition moments of diatomic molecules directly from the relativistic CI wave function. In this way, the effect of spin–orbit coupling on these quantities may be rigorously ascertained. The electric dipole moment of the ground state of HI is calculated and compared to experimental data and nonrelativistic all-electron results. Transition moments between the ground state and two low-lying electronic states of HI are also calculated in the relativistic CI formalism to illustrate how the effect of spin–orbit interaction on transition moments can be studied.