Electronic Structure Studies with Spin-Orbit Coupling Effect of the Molecule TlI

Abstract

To study the low–lying electronic states of the TlI molecule, the electronic structure of this molecule has been investigated via an ab initio Complete Active Space Self Consistent Field and the Multireference Configuration Interaction with Davidson correction calculation (CASSCF/MRCI+Q). In the representations of 2s+1Λ(+/−) and (±), the adiabatic potential energy curves (PECs) along with static and transition dipole moment (DM) curves for 19 low-lying electronic states for TlI molecule have been investigated. For the low-lying electronic states of this molecule, the spectroscopic constants Re, Te, ωe, and Be, are provided. Based on the data obtained, this molecule is not a candidate for a Doppler laser cooling study.