Ab initio potential energy surfaces and spectroscopic and radiative properties of the low-lying states of the radium monohydroxide RaOH radical

Abstract

Herein, we present the state-of-the-art ab initio studies of the lower states of radium monohydroxide RaOH radical and its deuterated RaOD isotopologue. The potential energy surfaces of the ground and five low-lying excited states are calculated using the Fock-space relativistic coupled cluster method. The vibrational energy levels and all the fundamental frequencies are calculated for the first time using the potential energy surfaces and taking into account the interaction of the modes. Spectroscopic parameters such as electronic term energies, equilibrium internuclear distances, transition and permanent dipole moments, Franck–Condon factors, and radiative lifetimes are predicted. The probable vibrational laser cooling schemes are also proposed.