Theoretical electronic structure of the molecules SrX (X = Li, Na, K) toward laser cooling study

Abstract

Abstract The potential energy curves of the low-lying electronic states of the SrX (X = Li, Na, K) molecules have been investigated by using the ab initio CASSCF/(MRCI + Q) calculation. For the considered electronic states the spectroscopic constants Te, ωe, Be, Re, αe, De the static and transition dipole moment curves, and the Franck-Condon factor (FCF) have been calculated. The study of the nuclear motion using the canonical functions approach allowed to determine different vibrational constants Ev, Bv, Dv and the turning points Rmin and Rmax up to the vibrational level v = 105. The comparison of the investigated data shows a very good agreement with those given in literature. These results have a great significance to experimentalists as they provide efficient routes to form cold alkali and alkaline earth molecules in low-lying vibrational states via experimental techniques.