Dynamical investigations of the O(3P) + H2O reaction at high collision energies on an accurate full-dimensional potential energy surface

Abstract

The reaction between O(3P) and H2O is of significance in combustion, atmospheric and interstellar chemistry. Using an accurate full-dimensional potential energy surface (PES) for the lowest triplet state of the H2O2 system, the quasi-classical trajectory method is employed to run dynamical simulations between O(3P) and H2O at hyperthermal collision energies of 50–100 kcal mol−1, which may access the hydrogen abstraction channel OH + OH, the hydrogen elimination channel H + HO2 and the oxygen exchange channel O + H2O. The integral cross sections (ICSs), differential cross sections, product energy/state distributions and reaction mechanisms are studied for the channels leading to products OH + OH and H + HO2.