Electronic structure and spectroscopy of the low-lying electronic states of thallium fluoride: MRCI + Q study including spin-orbit coupling

Abstract

The low-lying electronic states of thallium fluoride (TlF) are investigated using the multi-reference configuration interaction method including the core-valence and the spin-orbit coupling effects. Based on the calculated potential energy curves, the spectroscopic constants of the bound states of TlF are determined, which are in accordance with available theoretical and experimental results in the literature. The transition dipole moments, Franck-Condon factors, and the radiative lifetimes of the a3Π0+- X1Σ+0+and a3Π1- X1Σ+0+ transitions have been reported. Our study is expected to be helpful for understanding the spectroscopy and dynamics of electronic excited states of the TlF molecule.