Theoretical calculation of the electronic structure of the molecule LiRb including the spin–orbit interaction

Abstract

The potential energy curves have been calculated for the 58 lowest electronic states of the molecule LiRb including the spin–orbit effect within the range 3.0–34.0 a o of the internuclear distance R. Using an ab initio method, the spin–orbit effects have been taken into account through a semi-empirical spin–orbit pseudo-potential added to the electrostatic Hamiltonian with Gaussian basis sets for both atoms. The core valence effects including core-polarization and core valence correlation are taken into account by using an ℓ-dependent core-polarization potential. The molecular orbitals have been derived from self consistent field (SCF) calculation. The spectroscopic constants have been calculated for 34 electronic states with the permanent dipole moment for the ground state. The components of the spin–orbit splitting have been identified for the states (1, 2) 3Π and (1) 3Δ. The comparison of the present results with those available in the literature shows a very good agreement, while the other results, to the best of our knowledge are given here for the first time.