Accurate spectroscopic calculations on low-lying electronic states of ZnI including spin-orbit coupling effect

Abstract

A detail ab initio study on the low-lying states of ZnI is carried out by means of the multireference configuration interaction plus Davidson correction (MRCI+Q) method. The spin-orbit coupling (SOC) effect of the low-lying states is considered by utilizing relativistic effective core potential spin-orbit operator. The potential energy curves (PECs) are provided in the absence of SOC (14 Λ-S states) and presence of SOC (30 Ω states). The spectroscopic constants of bound states are calculated, which are in good agreement with the existing experimental results. With the help of the calculated SOC matrix elements, the predissociation mechanism of 22Π is analyzed. Finally, transition dipole moments, Franck-Condon factors, and the radiative lifetimes of bound states are obtained, which are in accordance with previous measurement.