Ab initio and kinetic calculations for the reaction of H with (CH3CH2)(2)SiH2

	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
卷号	387 期号:1-3 页码:70-75
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.
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
收录类别	SCI
语种	英语
WOS记录号	WOS:000220272500013
公开日期	2015-11-10
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/139276]
专题	大连化学物理研究所_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
推荐引用方式 GB/T 7714	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.