Electronic structure and spectroscopy of the low-lying electronic states of antimony hydride

Abstract

The electronic structure and spectroscopic properties of antimony hydride(SbH) have been investigated based on high-level ab initio calculations by utilizing the internally contracted multi-reference configuration interaction plus the Davidson correction(icMRCI+Q) method. The core-valence correlation (CV) and spin–orbit coupling (SOC) effect are considered. The potential energy curves of the 12 Λ-S states as well as the 25 Ω states that split from them via SOC effect are obtained. The spectroscopic constants of bound states are determined and well reproduced the results of the available experimental and theoretical studies. The SOC induced predissociation mechanisms of the A3Π state have been analyzed with the aid of the spin−orbit matrix element. The transition dipole moments, Franck-Condon factors, and the radiative lifetimes of the a2-X21 and b0+- X3Σ− transitions have been reported. Our study is expected to be helpful for understanding the spectroscopy and dynamics of electronic states of the SbH molecule.