Electronic structure and spectroscopy of low-lying electronic states for SH+: MRCI-F12 study including spin-orbit coupling

Abstract

The explicitly correlated multireference configuration interaction method with the Davidson correction (MRCI-F12+Q) method is utilized to investigate the low-lying electronic states of SH+ with inclusion of spin-orbit coupling (SOC) effect. The potential energy curves (PECs) of 12 Λ−S states as well as those of the 25 Ω states generated from the Λ−S states under the SOC effect have been computed. The spectroscopic constants of the bound states are determined, which are in accordance with the available theoretical and experimental results. The transition dipole moments (TDMs), Franck−Condon factors (FCFs) and the radiative lifetimes of the selected transitions have been reported. At last, the SOC induced predissociation mechanisms of the A3Π state have been discussed based on our calculations.