Ab initio multi-reference perturbation theory calculations of the ground and some excited electronic states of the RbYb molecule

Abstract

The potential energy curves of the ground and twelve low-lying excited electronic states of the RbYb molecule have been calculated using the multi-reference perturbation theory method at the CASSCF/XMCQDPT2 level of theory including the spin-orbit coupling. The electronic term energies, equilibrium internuclear distances, dissociation energies, transition dipole moments, the sequences of vibrational energies, the harmonic vibrational frequencies, and the Franck–Condon factors have been predicted. The potential energy curves at the asymptotic limits are in a good agreement with the experimental data for rubidium and ytterbium atoms. The obtained data would be useful for spectral experiments with RbYb molecules.