State-to-state quantum dynamics of the H(2S) + O2(ã1Δg) → O(3P)+OH(X̃2Π) reaction on the first excited state of HO2(Ã2A′)

Abstract

State-to-state differential and integral cross sections for the title reaction were calculated using an exact wave packet method on a recently developed ab initio potential energy surface of the first excited state HO2(Ã2A′). The calculation results indicate that the reaction is dominated by highly rotationally excited OH products scattered in both the forward and backward directions, consistent with the formation of a long-lived HO2 reaction intermediate. However, a statistical model was found to overestimate the integral cross sections, due apparently to dynamical bottlenecks. In addition, a unique feature in the OH + O exit channel potential promotes rotational excitation of the departing OH product by exerting a torque force. The role of the title reaction in high temperature combustion is also discussed.