A THEORETICAL-STUDY OF THE SPECTROSCOPY AND DISSOCIATION DYNAMICS OF HBRCO

Reaction pathways for the dissociation of HBrCO on the ground state potential energy surface have been studied using ab initio methods. Heats of reactions and barrier heights have been computed by using Moller-Plesset perturbation theory. The most favorable dissociation path is predicted to be the molecular elimination of HBr to yield CO. In addition, frequencies for the fundamental vibrational bands of HBrCO have been calculated and comparisons made with newly reported experimental results.