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A global 12-dimensional ab initio potential energy surface and dynamical studies for the SiH4+H -> SiH3+H-2 reaction
Wang, MH; Sun, XM; Bian, WS; Cai, ZT
刊名JOURNAL OF CHEMICAL PHYSICS
2006-06-21
DOI10.1063/1.2203610
124期:23
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
关键词[WOS]DIODE-LASER SPECTROSCOPY ; RATE CONSTANTS ; HYDROGEN-ATOMS ; 1ST-PRINCIPLES THEORY ; ARRHENIUS PARAMETERS ; DEUTERIUM ATOMS ; H-ATOMS ; INTERPOLATION ; SILANE ; ABSTRACTION
英文摘要A global 12-dimensional ab initio interpolated potential energy surface (PES) for the SiH4+H -> SiH3+H-2 reaction is presented. The ab initio calculations are based on the unrestricted quadratic configuration interaction treatment with all single and double excitations together with the cc-pVTZ basis set, and the modified Shepard interpolation method of Collins and co-workers [K. C. Thompson , J. Chem. Phys. 108, 8302 (1998); M. A. Collins, Theor. Chem. Acc. 108, 313 (2002); R. P. A. Bettens and M. A. Collins, J. Chem. Phys. 111, 816 (1999)] is applied. Using this PES, classical trajectory and variational transition state theory calculations have been carried out, and the computed rate constants are in good agreement with the available experimental data. (c) 2006 American Institute of Physics.
语种英语
WOS记录号WOS:000238436000025
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被引频次:12[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/321008/140059
专题中国科学院大连化学物理研究所
作者单位1.Chinese Acad Sci, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Inst Chem, Beijing 100080, Peoples R China
2.Shandong Univ, Inst Theoret Chem, Jinan 250100, Peoples R China
3.Chinese Acad Sci, Grad Sch, Beijing 100080, Peoples R China
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Wang, MH,Sun, XM,Bian, WS,et al. A global 12-dimensional ab initio potential energy surface and dynamical studies for the SiH4+H -> SiH3+H-2 reaction[J]. JOURNAL OF CHEMICAL PHYSICS,2006,124(23).
APA Wang, MH,Sun, XM,Bian, WS,&Cai, ZT.(2006).A global 12-dimensional ab initio potential energy surface and dynamical studies for the SiH4+H -> SiH3+H-2 reaction.JOURNAL OF CHEMICAL PHYSICS,124(23).
MLA Wang, MH,et al."A global 12-dimensional ab initio potential energy surface and dynamical studies for the SiH4+H -> SiH3+H-2 reaction".JOURNAL OF CHEMICAL PHYSICS 124.23(2006).
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