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题名: Variational transition-state theory study of the atmospheric reaction OH+O-3 -> HO2+O-2
作者: Ju, Li-Ping;  Han, Ke-Li;  Varandas, Antonio J. C.
刊名: INTERNATIONAL JOURNAL OF CHEMICAL KINETICS
发表日期: 2007-03-01
DOI: 10.1002/kin.20226
卷: 39, 期:3, 页:148-153
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
英文摘要: We report variational transition-state theory calculations for the OH + O-3 -> HO2 + O-2 reaction based on the recently reported double many-body expansion potential energy surface for ground-state HO4 [Chem Phys Lett 2000, 331, 474]. The barrier height of 1.884 kcal mol(-1) is comparable to the value of 1.77-2.0 kcal mol-1 suggested by experimental measurements, both much smaller than the value of 2.16-5.11 kcal mol-1 predicted by previous ab initio calculations. The calculated rate constant shows good agreement with available experimental results and a previous theoretical dynamics prediction, thus implying that the previous ab initio calculations will significantly underestimate the rate constant. Variational and tunneling effects are found to be negligible over the temperature range 100-2000 K. The O-1-O-2 bond is shown to be spectator like during the reactive process, which confirms a previous theoretical dynamics prediction. (c) 2007 Wiley Periodicals, Inc.
关键词[WOS]: REACTION-PATH DYNAMICS ;  RATE-CONSTANT ;  KINETICS ;  OH ;  HO2 ;  FREQUENCIES ;  O3 ;  O2
语种: 英语
WOS记录号: WOS:000244109500004
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140681
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Univ Coimbra, Dept Quim, P-3004535 Coimbra, Portugal

Recommended Citation:
Ju, Li-Ping,Han, Ke-Li,Varandas, Antonio J. C.. Variational transition-state theory study of the atmospheric reaction OH+O-3 -> HO2+O-2[J]. INTERNATIONAL JOURNAL OF CHEMICAL KINETICS,2007,39(3):148-153.
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