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.

GRAPHICAL ABSTRACT

KEYWORDS:

• Potential energy surface
• integral cross section
• differential cross section
• reaction dynamics
• reaction mechanism

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

This work is supported by the Open Topic Project Funds of Chemical Synthesis and Pollution Control Key Laboratory of Sichuan Province (grant number CSPC201805 to A. L.) and Chongqing Municipal Natural Science Foundation (grant number cstc2019jcyj-msxmX0087 to J. L.).