Electronic structure with dipole moment calculation of the low-lying electronic states of ZnBr molecule

Abstract

Adiabatic potential energy curves of 19 low-lying doublet and quartet electronic states in the representation 2s+1Λ(±) of the zinc mono-bromide molecule ZnBr are investigated using high correlated ab initio calculations. For the bound states, the equilibrium internuclear distance Re, the harmonic frequency ωe, the rotational constant Be and the electronic transition energy with respect to the ground state Te have been calculated at the multireference configuration interaction (MRCI) level including single and double excitations with Davidson correction (+Q). Sixteen low-lying states are presented here for the first time. The ground state dissociation energy is also calculated. The comparison between the values of the present work are in agreement with those available in the literature.