Ab initio MRD-CI study of the Renner-Teller effect and spin-orbit coupling in the X²Π_g ground state of BO₂

Abstract

Bending potential curves are reported for the X ²Π _g ground state of the symmetric BO₂ molecule which have been computed at the MRD-CI leveltreatment, where the internuclear distance is kept fixed at its calculated equilibrium value of 1·265 Å. 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.