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A modified potential energy surface for the C2H+H-2 <-> C2H2+H reaction and a theoretical study on its rate constants
Ju, LP; Xie, TX; Zhang, X; Han, KL
Source PublicationCHEMICAL PHYSICS LETTERS
2005-06-30
DOI10.1016/j.cplett.2005.05.008
Volume409Issue:4-6Pages:249-254
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordAB-INITIO ; TEMPERATURE-DEPENDENCE ; RATE COEFFICIENTS ; C2H ; H-2 ; ACETYLENE ; HYDROGEN ; D2 ; PHOTOCHEMISTRY ; COMBUSTION
AbstractIn this Letter, we report on the finding of a lower barrier height of the Wang and Bowman (WB) [D.S. Wang, J.M. Bowman, J. Chem. Phys. 101 (1994) 8646] potential energy surface (PES) for the C2H + H-2 -> C2H2 + H reaction basing on ab initio calculation at the QCISD (T, full)/aug-cc-pVTZ//QCISD (full)/cc-pVTZ level. The barrier height of the modified WB (designated as MWB) PES is 2.29 kcal/mol. The rate constants have also been calculated based on the MWB PES and the ab initio calculation in the present work by the POLYRATE version 9.1 program. The rate constants calculated from the MWB PES agree well with the experimental data as well as the ab initio results in the present work. (c) 2005 Elsevier B.V. All rights reserved.
Language英语
WOS IDWOS:000230221400019
Citation statistics
Cited Times:13[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/139624
Collection中国科学院大连化学物理研究所
AffiliationChinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
Recommended Citation
GB/T 7714
Ju, LP,Xie, TX,Zhang, X,et al. A modified potential energy surface for the C2H+H-2 <-> C2H2+H reaction and a theoretical study on its rate constants[J]. CHEMICAL PHYSICS LETTERS,2005,409(4-6):249-254.
APA Ju, LP,Xie, TX,Zhang, X,&Han, KL.(2005).A modified potential energy surface for the C2H+H-2 <-> C2H2+H reaction and a theoretical study on its rate constants.CHEMICAL PHYSICS LETTERS,409(4-6),249-254.
MLA Ju, LP,et al."A modified potential energy surface for the C2H+H-2 <-> C2H2+H reaction and a theoretical study on its rate constants".CHEMICAL PHYSICS LETTERS 409.4-6(2005):249-254.
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