Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 130, Issue 45, Pages 14962-+Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ja8068616
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Funding
- Chinese Academy of Sciences
- Chinese National Natural Science Foundation
- Singapore Ministry of Education
- Chinese Ministry of Science and Technology
- Hungarian Scientific Research Fund
- U.S. Department of Energy
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Converged differential and integral cross sections are reported for the H + O-2 -> OH + O reaction on an I 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.
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