The spectroscopic and transition properties of ZnHe: MRCI plus Q study including spin-orbit coupling

A high level ab initio study on electronic states of ZnHe is carried out by utilizing multireference configuration interaction plus Davidson correction (MRCI+Q) method. The potential energy curves (PECs) of the 9 Lambda-S states and the 18 Omega states generated from the Lambda-S states after considering the spin-orbit coupling (SOC) effects are computed. Based on the computed potential energy curves, the spectroscopic constants of the bound states of ZnHe are acquired, which are in accordance with the previous theoretical results. The transition properties including dipole moments (DMs) of the Lambda-S states, transition dipole moments (TDMs), the vibrational band origins, rotational constants, Franck-Condon factors (FCFs) and the radiative lifetimes of some low-lying states have also been acquired. Comparisons with the available previous works are made. This work give a comprehensive picture of PECs and transition properties for transitions between low-lying excited states and ground state, such as A(3) Pi(0+)-X-1 Sigma(+)(0+) and C-1 Pi(1)-X-1 Sigma(+)(0+), and should enhance our understanding on the electronic structure and spectroscopy of ZnHe molecule. (c) 2022 Elsevier Ltd. All rights reserved.