Ab initio MRD-CI study of the electronic states of the gallium dimer

Abstract

Low-lying electronic states of are computed using ab initio configuration-interaction (MRD-CI) calculations based on relativistic effective core potentials. Effects of the spin - orbit coupling on the electronic states which are formed from the two ground state atoms studied. We have computed potential energy curves for all 23 states which dissociate into and limits. Spectroscopic constants of the bound states are estimated. The ground state of is originating from the configuration with and . The maximum spin - orbit splitting among the components of is about . The spin - orbit interaction has little effect on the composition of the low-lying states. The dissociation energy of the ground state is calculated to be 1.17 eV. The splitting between and of the atom calculated at the dissociation limits of the molecular state is about compared with the experimental value of .