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题名: Quasiclassical trajectory study of the SiH(4)+H -> SiH(3)+H(2) reaction on a global ab initio potential energy surface
作者: Wang, Manhui1, 2;  Sun, Xiaomin3;  Bian, Wensheng1
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2008-08-28
DOI: 10.1063/1.2973626
卷: 129, 期:8
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: The SiH(4)+H -> SiH(3)+H(2) reaction has been investigated by the quasiclassical trajectory (QCT) method on a recent global ab initio potential energy surface (M. Wang et al., J. Chem. Phys. 124, 234311 (2006)]. The integral cross section as a function of collision energy and thermal rate coefficient for the temperature range of 300-1600 K have been obtained. At the collision energy of 9.41 kcal/mol, product energy distributions and rovibrational populations are explored in detail, and H(2) rotational state distributions show a clear evidence of two reaction mechanisms. One is the conventional rebound mechanism and the other is the stripping mechanism similar to what has recently been found in the reaction of CD(4)+H [J. P. Camden et al., J. Am. Chem. Soc. 127, 11898 (2005)]. The computed rate coefficients with the zero-point energy correction are in good agreement with the available experimental data. (c) 2008 American Institute of Physics.
关键词[WOS]: ZERO-POINT-ENERGY ;  ABSTRACTION REACTION DYNAMICS ;  DIFFERENTIAL CROSS-SECTIONS ;  MOLECULAR-BEAM EXPERIMENTS ;  THERMAL RATE CONSTANTS ;  HYDROGEN-ATOMS ;  ARRHENIUS PARAMETERS ;  EXCITATION-FUNCTION ;  CHEMICAL-REACTIONS ;  EXCHANGE-REACTIONS
语种: 英语
WOS记录号: WOS:000259008900017
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140872
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, Inst Chem, State Key Lab Mol React Dynam, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China
2.Chinese Acad Sci, Grad Sch, Beijing 100190, Peoples R China
3.Shandong Univ, Environm Res Inst, Jinan 250100, Peoples R China

Recommended Citation:
Wang, Manhui,Sun, Xiaomin,Bian, Wensheng. Quasiclassical trajectory study of the SiH(4)+H -> SiH(3)+H(2) reaction on a global ab initio potential energy surface[J]. JOURNAL OF CHEMICAL PHYSICS,2008,129(8).
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