title: Quantum Dynamics of the HO + CO → H + CO2 Reaction on an Accurate Potential Energy Surface.
abstract: Full-dimensional quantum dynamics of the HO + CO → H + CO2 reaction is investigated on a recent global potential energy surface based on a large number of ab initio points. The J = 0 reaction probability is small and essentially a monotonically increasing function with energy, superimposed by overlapping resonances. The reactivity is considerably enhanced by OH vibrational excitation while relatively insensitive to CO vibrational excitation. The rate constant estimated by the J-shifting approximation indicates a much better agreement with experiment than that obtained on a previous potential energy surface.
authors: Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131, United States.
authors: Jianyi
authors: J
authors: Ma
authors: Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131, United States.
authors: Jun
authors: J
authors: Li
authors: Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131, United States.
authors: Hua
authors: H
authors: Guo
keywords: combustion reaction; mode selectivity; quantum reactive scattering; rate constant; tunneling