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题名: Ab initio study of the H+ClONO2 reaction
作者: Chen, XF;  Zhang, X;  Han, KL;  Varandas, AJC
通讯作者: 韩克利
刊名: CHEMICAL PHYSICS LETTERS
发表日期: 2006-04-15
DOI: 10.1016/j.cplett.2005.12.103
卷: 421, 期:4-6, 页:453-459
收录类别: SCI
文章类型: Article
部门归属: 11
项目归属: 1101
产权排名: 1;1
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: The mechanism of the H + ClONO2 reaction is examined by performing QCISD calculations at geometries optimized at the MP2 level. Each of the six reaction channels involves stereoisomeric transition states that have identical energy barriers. The lowest energy barrier is 24.2 kcal mol(-1) for the indirect metathetical pathway leading to OH + cis-CIONO, being the corresponding rate constant calculated employing TST theory. The NO2-elimination channel and the indirect metathetical pathway leading to OH + trans-ClONO should compete with each other as they have barriers of 24.8 and 25.1 kcal mol(-1). For Cl-substitution, Cl-abstraction, and N-attack, the barriers are 27.4, 35.1, and 41.3 kcal mol(-1). (c) 2005 Elsevier B.V. All rights reserved.
关键词[WOS]: POLAR STRATOSPHERIC CLOUDS ;  CHLORINE NITRATE ;  MICROWAVE SPECTRUM ;  HYDROGEN-CHLORIDE ;  WATER CLUSTERS ;  NITRIC-ACID ;  CLONO2 ;  OZONE ;  ICE ;  HCL
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000236789800028
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/93695
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.Univ Coimbra, Dept Quim, P-3004535 Coimbra, Portugal
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Chen, XF,Zhang, X,Han, KL,et al. Ab initio study of the H+ClONO2 reaction[J]. CHEMICAL PHYSICS LETTERS,2006,421(4-6):453-459.
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