期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 13, 期 18, 页码 8407-8413出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c0cp02116d
关键词
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资金
- Department of Energy [DE-FG02-05ER15694]
- National Natural Science Foundation of China [20725312]
- Ministry of Science and Technology [2007CB815201]
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(A(similar to 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 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.
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