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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
刊名CHEMICAL PHYSICS LETTERS
2005-06-30
DOI10.1016/j.cplett.2005.05.008
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
关键词[WOS]AB-INITIO ; TEMPERATURE-DEPENDENCE ; RATE COEFFICIENTS ; C2H ; H-2 ; ACETYLENE ; HYDROGEN ; D2 ; PHOTOCHEMISTRY ; COMBUSTION
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.
语种英语
WOS记录号WOS:000230221400019
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被引频次:13[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/321008/139624
专题中国科学院大连化学物理研究所
作者单位Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
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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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