Theoretical investigation on CsLi + and CsNa + ionic molecules

Abstract

The potential energy curves and the spectroscopic constants of the ionic molecules CsLi + and CsNa + have been determined for the ground and the lowest 2Σ +, 2Π and 2Δ electronic states. Using an ab initio method, the calculation has been performed in a one active electron approach based on a non empirical pseudo-potentials with core valence effects taken into account through parameterized l-dependant polarization potentials. Numerous avoided crossing between electronic states of 2Σ + and 2Π symmetries have been localised and analysed for the both ionic molecules. Their existences are related to the charge transfer process between the two ionic systems Cs +X and CsX + (X = Li, Na). Furthermore, the transition dipole moment from the ground state X 2Σ + and the first excited state 2 2Σ + to higher excited states have been determined for both CsLi + and CsNa + ionic systems. For our best knowledge, there are neither experimental nor theoretical works realised on these ionic molecules.