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 <i>J</i> = 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 <i>J</i>-shifting approximation indicates a much better agreement with experiment than that obtained on a previous potential energy surface