Theoretical studies of the excited electronic states of the molecule ScLi and its ions ScLi± with a feasibility study of laser cooling

Abstract

For the transition metal lithides ScLi and ScLi±, the adiabatic potential energy and the static and transition dipole moment curves of the low-lying electronic states in the representation 2 s+1Λ(+/−) have been investigated. The spectroscopic constants, the electronic transition energy with respect to the ground state Te, the internuclear distance Re, the harmonic frequency ωe, the rotational constant Be, the permanent dipole moment µe, and the dissociation energies De have been computed for the bound and excited states. Using the canonical function approach, these calculations have been followed by a rovibrational calculation from which the rovibrational constants Ev, Bv, and Dv and the abscissas of the turning points Rmin and Rmax for the investigated bound states are calculated. A feasibility study of laser cooling of ScLi and its ions ScLi± has been done. New 62 electronic states have been investigated in the present work for the first time. No useful cooling scheme was found for those molecules.