Theoretical electronic structure of the molecule SrCl for the feasibility of laser cooling

Abstract

Electronic structure of the molecule SrCl has been investigated by employing the ab initio methods CASSCF/MRCI+Q with Davidson correction in the representation 2s+1Λ±, neglecting spin-orbit effects, and using the computational program Molpro. The potential energy curves of the low-lying doublet and quartet electronic states have been investigated. The harmonic vibrational wave number ωe, the relative electronic energy Te, referred to the ground state, the rotational constant Be and the equilibrium internuclear distance Re, have been calculated for the investigated electronic states. Moreover, the static dipolar moments have been determined in term of the internuclear distance Re.