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题名: Kinetic study on the H+SiH4 abstraction reaction using an ab initio potential energy surface
作者: Cao, Jianwei1, 2;  Zhang, Zhijun1, 2;  Zhang, Chunfang1, 2;  Bian, Wensheng1;  Guo, Yin3
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2011-01-14
DOI: 10.1063/1.3521477
卷: 134, 期:2
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: Variational transition state theory calculations with the correction of multidimensional tunneling are performed on a 12-dimensional ab initio potential energy surface for the H + SiH4 abstraction reaction. The surface is constructed using a dual-level strategy. For the temperature range 200-1600 K, thermal rate constants are calculated and kinetic isotope effects for various isotopic species of the title reaction are investigated. The results are in very good agreement with available experimental data. (C) 2011 American Institute of Physics. [doi:10.1063/1.3521477]
关键词[WOS]: TRANSITION-STATE-THEORY ;  DIODE-LASER SPECTROSCOPY ;  REACTION-PATH DYNAMICS ;  RATE CONSTANTS ;  HYDROGEN-ATOMS ;  ARRHENIUS PARAMETERS ;  H-ATOMS ;  INTERPOLATION ;  DEUTERIUM ;  SILANE
语种: 英语
WOS记录号: WOS:000286471900035
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142330
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 Univ, Beijing 100049, Peoples R China
3.Oklahoma State Univ, Dept Phys, Stillwater, OK 74078 USA

Recommended Citation:
Cao, Jianwei,Zhang, Zhijun,Zhang, Chunfang,et al. Kinetic study on the H+SiH4 abstraction reaction using an ab initio potential energy surface[J]. JOURNAL OF CHEMICAL PHYSICS,2011,134(2).
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