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题名: Ab initio and kinetic calculations for the reaction of H with (CH3CH2)(2)SiH2
作者: Pei, KM;  Li, HY
刊名: CHEMICAL PHYSICS LETTERS
发表日期: 2004-03-21
DOI: 10.1016/j.cplett.2004.02.009
卷: 387, 期:1-3, 页:70-75
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
英文摘要: The direct hydrogen abstraction reaction of H atom with (CH3CH2)(2)SiH2 has been studied using ab initio molecular orbital theory. Theoretical analysis provided conclusive evidence that the main process occurring is the hydrogen abstraction from the Si-H bond. The kinetic calculations of the reaction have been explored using the canonical variational transition-state theory (CVT) methods with no tunneling correction, zero-curvature tunneling (ZCT) correction, and small-curvature tunneling (SCT) correction over the temperature range of 200-2000 K. At the 305 K, the calculated CVT/SCT rate constant is in excellent agreement with the only available experimental value. (C) 2003 Elsevier B.V. All rights reserved.
关键词[WOS]: TRANSITION-STATE THEORY ;  HYDROGEN ABSTRACTION REACTION ;  POTENTIAL-ENERGY SURFACE ;  RATE CONSTANTS ;  DIRECT DYNAMICS ;  REACTION-RATES ;  REACTION-PATH ;  SILANE ;  ATOMS ;  ALKYLSILANES
语种: 英语
WOS记录号: WOS:000220272500013
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139276
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, Lab Environ Spect, Anhui Inst Opt & Fine Mech, Hefei 230031, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Peoples R China

Recommended Citation:
Pei, KM,Li, HY. Ab initio and kinetic calculations for the reaction of H with (CH3CH2)(2)SiH2[J]. CHEMICAL PHYSICS LETTERS,2004,387(1-3):70-75.
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