Theoretical studies of the reactivity and spectroscopy of H+CO=HCO. I. Stabilization and scattering studies of resonances for J=0 on the Harding a b i n i t i o surface

We report stabilization and coupled-channel scattering calculations of isolated resonances for a triatomic molecule HCO using a global, ab initio potential energy surface. The lowest nine resonances are identified for total angular momentum J=0. The two set of calculations agree closely with each other on the resonance locations which are then compared to experimentally determined locations. These resonances show widths varying 10−6 to 100 cm−1. Pictures of resonance wave functions are presented for the proper assignment of quantum numbers of resonance states. A simple technique for locating very narrow resonances in scattering calculations is presented and a worked example shows large savings of computational efforts for scattering calculations. Partial widths and resonance lifetimes are obtained by analysis of the S matrices. Final state distribution probabilities are presented for resonance and direct scattering and the characteristics of this scattering are discussed.