title: State-to-state quantum dynamics of the H((2)S) + O2(ã(1)Δ(g)) → O((3)P)+OH(X(2)Π) reaction on the first excited state of HO2(Ã(2)A').
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 HO(2)(Ã(2)A'). 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 HO(2) 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.
authors.affiliation: Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131, USA.
authors.forename: Jianyi
authors.initials: J
authors.lastname: Ma
authors.forename: Hua
authors.initials: H
authors.lastname: Guo
authors.forename: Changjian
authors.initials: C
authors.lastname: Xie
authors.forename: Anyang
authors.initials: A
authors.lastname: Li
authors.forename: Daiqian
authors.initials: D
authors.lastname: Xie