ELECTRONIC STRUCTURE OF THE FORMYL RADICAL, HCO, AS PREDICTED BY MANY-BODY PERTURBATION THEORY CALCULATIONS

Abstract

The ground state potential energy curve for the formyl radical decomposition to hydrogen plus carbon monoxide has been computed. Correlation energy corrections to the Hartree-Fock energy have been estimated by computing the MBPT corrections that arise from double-excitation type diagrams. Our computed UHF and UHF + MEPT4 surfaces will be compared with published SCF results, as well as with experimental estimates of the dissociation energy.