Configuration interaction study on excited electronic states and radiative lifetimes of SnI including spin-orbit coupling

Abstract

In this work, the high-level multireference configuration interaction (MRCI) method is used to accurately calculate the electronic structure of SnI. In order to guarantee the computational precision, the Davidson correction (+Q), core-valence (CV) electrons correlations and spin-orbit coupling (SOC) effect are also considered. According to the calculated potential energy curves (PECs) of the Λ-S states and Ω states, the spectroscopic constants of the bound states are estimated. The interaction of crossing states are investigated, and with the aid of calculated SO matrix elements, the predissociation pathways of 14Σ− state are revealed. In addition, the transition dipole moments (TDMs) and Franck-Condon factors (FCFs) from the excited states to the ground state are determined. Finally, the radiative lifetimes of bound states are calculated, and the influences of SOC effect on radiative lifetimes are illuminated.