State-to-State Dynamics of H + O2 Reaction, Evidence for Nonstatistical Behavior

Converged differential and integral cross sections are reported for the H + O2 → OH + O reaction on an improved potential energy surface of HO2(X 2 A′′) using a dynamically exact quantum wave packet method and Gaussian weighted quasi-classical trajectory method. The complex-forming mechanism is conf...

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Published inJournal of the American Chemical Society Vol. 130; no. 45; pp. 14962 - 14963
Main Authors Sun, Zhigang, Zhang, Dong H, Xu, Chuanxiu, Zhou, Shulan, Xie, Daiqian, Lendvay, György, Lee, Soo-Y, Lin, Shi Ying, Guo, Hua
Format Journal Article
LanguageEnglish
Published United States American Chemical Society 12.11.2008
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Summary:Converged differential and integral cross sections are reported for the H + O2 → OH + O reaction on an improved potential energy surface of HO2(X 2 A′′) 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.
Bibliography:ark:/67375/TPS-CNTPBZP9-Q
Details about the methods used in this work and additional results. This material is available free of charge via the Internet at http://pubs.acs.org.
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ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
ISSN:0002-7863
1520-5126
DOI:10.1021/ja8068616