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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
Source PublicationCHEMICAL PHYSICS LETTERS
2004-06-21
DOI10.1016/j.cplett.2004.05.033
Volume391Issue:4-6Pages:354-360
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordPOTENTIAL-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
AbstractVariational 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.
Language英语
WOS IDWOS:000222228000029
Citation statistics
Cited Times:10[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/139371
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
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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