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Ab initio and kinetic calculations for the reaction of H with (CH3CH2)(2)SiH2
Pei, KM; Li, HY
刊名CHEMICAL PHYSICS LETTERS
2004-03-21
DOI10.1016/j.cplett.2004.02.009
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
关键词[WOS]TRANSITION-STATE THEORY ; HYDROGEN ABSTRACTION REACTION ; POTENTIAL-ENERGY SURFACE ; RATE CONSTANTS ; DIRECT DYNAMICS ; REACTION-RATES ; REACTION-PATH ; SILANE ; ATOMS ; ALKYLSILANES
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.
语种英语
WOS记录号WOS:000220272500013
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/139276
专题中国科学院大连化学物理研究所
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
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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.
APA Pei, KM,&Li, HY.(2004).Ab initio and kinetic calculations for the reaction of H with (CH3CH2)(2)SiH2.CHEMICAL PHYSICS LETTERS,387(1-3),70-75.
MLA Pei, KM,et al."Ab initio and kinetic calculations for the reaction of H with (CH3CH2)(2)SiH2".CHEMICAL PHYSICS LETTERS 387.1-3(2004):70-75.
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