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

Abstract

The potential energy curves of the low-lying 26 doublet and quartet electronic states in the representation 2s+1Λ(+/−) of the ZnI molecule have been investigated using the Complete Active Space Self Consistent Field (CASSCF) with Multi-Reference Configuration Interaction (single and double excitation with Davidson correction) MRCI+Q method and the second order multi-reference Rayleigh Schrödinger perturbation theory RSPT2-RS2 method. The harmonic frequency ωe, the internuclear distance Re, the static dipole moment, and the electronic energy with respect to the ground state Te have been calculated for the considered bound electronic states. The comparison between the values of the present work and those available in the literature shows a good agreement. Twenty-three electronic states are studied here for the first time.