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题名: Theoretical study of rate constants and kinetic isotope effects for reactions in the ClH2 system using variational transition state theory
作者: Wang, MH;  Bian, WS
刊名: CHEMICAL PHYSICS LETTERS
发表日期: 2004-06-21
DOI: 10.1016/j.cplett.2004.05.033
卷: 391, 期:4-6, 页:354-360
收录类别: SCI
文章类型: Article
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: Variational transition state theory calculations have been performed on the BW2 potential energy surface (PES) for abstraction and exchange reactions in the ClH2 system, and thermal rate constants and kinetic isotope effects are reported. Excellent agreement with two previous QM calculations on BW2 validates the present computational scheme. For abstraction reactions, general good agreement with various experimental measurements is obtained. For exchange reactions like D + ClH --> DCl + H, the results on BW2 are in better agreement with experiments than those on G3, as may originate from different topologies of these two PESs in the exchange barrier region. (C) 2004 Elsevier B.V. All rights reserved.
关键词[WOS]: POTENTIAL-ENERGY SURFACE ;  THERMAL RATE COEFFICIENT ;  PLUS HD REACTION ;  EXCHANGE-REACTION ;  CL+H-2->HCL+H REACTION ;  CL+H-2 REACTION ;  ABSOLUTE RATE ;  CL-H2 SYSTEM ;  DYNAMICS ;  HYDROGEN
语种: 英语
WOS记录号: WOS:000222228000029
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139371
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, Inst Chem, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China
2.Chinese Acad Sci, Grad Sch, Beijing, Peoples R China

Recommended Citation:
Wang, MH,Bian, WS. Theoretical study of rate constants and kinetic isotope effects for reactions in the ClH2 system using variational transition state theory[J]. CHEMICAL PHYSICS LETTERS,2004,391(4-6):354-360.
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