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Quasiclassical trajectory study of the SiH(4)+H -> SiH(3)+H(2) reaction on a global ab initio potential energy surface
Wang, Manhui1,2; Sun, Xiaomin3; Bian, Wensheng1
Source PublicationJOURNAL OF CHEMICAL PHYSICS
2008-08-28
DOI10.1063/1.2973626
Volume129Issue:8
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectPhysics, Atomic, Molecular & Chemical
WOS Research AreaPhysics
WOS KeywordZERO-POINT-ENERGY ; ABSTRACTION REACTION DYNAMICS ; DIFFERENTIAL CROSS-SECTIONS ; MOLECULAR-BEAM EXPERIMENTS ; THERMAL RATE CONSTANTS ; HYDROGEN-ATOMS ; ARRHENIUS PARAMETERS ; EXCITATION-FUNCTION ; CHEMICAL-REACTIONS ; EXCHANGE-REACTIONS
AbstractThe 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.
Language英语
WOS IDWOS:000259008900017
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Cited Times:12[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/140872
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 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
GB/T 7714
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).
APA Wang, Manhui,Sun, Xiaomin,&Bian, Wensheng.(2008).Quasiclassical trajectory study of the SiH(4)+H -> SiH(3)+H(2) reaction on a global ab initio potential energy surface.JOURNAL OF CHEMICAL PHYSICS,129(8).
MLA Wang, Manhui,et al."Quasiclassical trajectory study of the SiH(4)+H -> SiH(3)+H(2) reaction on a global ab initio potential energy surface".JOURNAL OF CHEMICAL PHYSICS 129.8(2008).
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