Electronic Structure of the Cesium Oxide Molecule CsO

Abstract

Adiabatic potential energy curves of 12 doublet and quartet lowest spinless electronic states of the molecule CsO have been investigated via ab initio CASSCF and MRCI (doublet and quartet excitations with Davidson correction) calculations. The spectroscopic constants such as vibrational harmonic frequency ω e , the internuclear distance at equilibrium R e , the rotational constant B e , and the electronic transition energy T e of the ground and the excited electronic states have been calculated by fitting the energy values around the equilibrium position to a polynomial in terms of the internuclear distance. The comparison of these values to those available in the literature shows a good agreement.