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Theoretical study of rate constants and kinetic isotope effects for reactions in the ClH2 system using variational transition state theory
Wang, MH; Bian, WS
刊名CHEMICAL PHYSICS LETTERS
2004-06-21
DOI10.1016/j.cplett.2004.05.033
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
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
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.
语种英语
WOS记录号WOS:000222228000029
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被引频次:9[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/139371
专题中国科学院大连化学物理研究所
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
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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.
APA Wang, MH,&Bian, WS.(2004).Theoretical study of rate constants and kinetic isotope effects for reactions in the ClH2 system using variational transition state theory.CHEMICAL PHYSICS LETTERS,391(4-6),354-360.
MLA Wang, MH,et al."Theoretical study of rate constants and kinetic isotope effects for reactions in the ClH2 system using variational transition state theory".CHEMICAL PHYSICS LETTERS 391.4-6(2004):354-360.
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