State-to-State Dynamics of H + O2 Reaction, Evidence for Nonstatistical Behavior
Journal of the American Chemical Society2008Vol. 130(45), pp. 14962–14963
Citations Over TimeTop 11% of 2008 papers
Zhigang Sun, Dong H. Zhang, Chuanxiu Xu, Shulan Zhou, Daiqian Xie, György Lendvay, Soo-Y. Lee, Shi Ying Lin, Hua Guo
Abstract
Converged differential and integral cross sections are reported for the H + O2 --> OH + O reaction on an improved potential energy surface of HO2(X2A'') using a dynamically exact quantum wave packet method and Gaussian weighted quasi-classical trajectory method. The complex-forming mechanism is confirmed by strong forward and backward scattering peaks and by highly inverted OH rotational state distributions. Both the quantum and classical results provide strong evidence for nonstatistical behavior in this important reaction.
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