Ab initio study of the feasibility of laser cooling of ScO molecule

Abstract

ABSTRACTUsing ab initio quantum chemistry method, the feasibility of laser cooling ScO was investigated. The ground state Χ2Σ+ and low-lying excited states Α2Π, Α′2Δ are calculated at the multi-reference configuration interaction (MRCI) level of theory. The calculated spectroscopic constants are in good agreement with available theoretical and experimental results. At the MRCI level of theory with Davidson correction, the permanent dipole moments of the Χ2Σ+ and Α2Π states of ScO are also calculated. The highly diagonally distributed Franck–Condon factors and shorter radiative lifetime for the Α2Π→Χ2Σ+ transition are calculated with the corresponding potential energy curves and transition dipole moment. Although there is an intermediate state Α′2Δ, the loss will be dominated by branching to the intermediate electronic state Α′2Δ at a level of η < 1.4 × 10−4. These results demonstrate the probability of laser cooling of ScO, and we provide a promising laser-cooling scheme for ScO molecule.