A b i n i t i o studies of dissociation pathways on the ground state potential energy surface for HFCO and HClCO

Reaction pathways for the decomposition of HFCO and HClCO on the ground state potential energy surface have been studied by using ab initio methods. Heats of reaction and barrier heights have been computed by using Mo/ller–Plesset perturbation theory. Spin projections have been applied to free radical dissociation pathways for annihilation of spin contamination. The favorable dissociation path predicted is molecular elimination of HX to yield CO. The substitution effects on decomposition pathways of HFCO and HClCO are also examined.