Ab initio MRD-CI study of the renner-teller effect and spin-orbit coupling in the X<inf>2</inf>Π<inf>g</inf> ground state of BO<inf>2</inf>

Abstract

Bending potential curves are reported for the X2Πg ground state of the symmetric BO2 molecule which have been computed at the MRD-CI level-treatment, where the internuclear distance is kept fixed at its calculated equilibrium value of 1-265Å. Employing these data along with spin-orbit splitting results obtained to the first order in perturbation theory, vibronic energy levels have been computed and reasonably good quantitative agreement with available experimental data is noted. © 1988 Taylor & Francis Group, LLC.