A spin–orbit configuration interaction study of the low-lying electronic states of the diatomic lithium antimonide cation

Abstract

High-level ab initio calculations were performed to determine the structural features, electronic characteristics, and transitional properties of LiSb+, which is a hitherto experimentally unknown diatomic cation. We acquired and evaluated potential energy curves, spectroscopic constants, and vibrational energy levels for low-lying Λ-S electronic states and their related Ω states. The spin-orbit coupling effect has a slight impact on these states. The transitional properties, such as transition dipole moments, Einstein coefficients, Franck-Condon factors and vibrational branching ratios, as well as the radiative lifetimes of transitions from excited Ω states to the ground state, have been identified and discussed. We anticipate that these prognostic results will act as guidelines for future research.