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题名: A modified potential energy surface for the C2H+H-2 <-> C2H2+H reaction and a theoretical study on its rate constants
作者: Ju, LP;  Xie, TX;  Zhang, X;  Han, KL
刊名: CHEMICAL PHYSICS LETTERS
发表日期: 2005-06-30
DOI: 10.1016/j.cplett.2005.05.008
卷: 409, 期:4-6, 页:249-254
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: In 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.
关键词[WOS]: AB-INITIO ;  TEMPERATURE-DEPENDENCE ;  RATE COEFFICIENTS ;  C2H ;  H-2 ;  ACETYLENE ;  HYDROGEN ;  D2 ;  PHOTOCHEMISTRY ;  COMBUSTION
语种: 英语
WOS记录号: WOS:000230221400019
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139624
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, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
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.
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