Ab initio and kinetic calculations for the reactions of Cl with SiHnCl4-n (n=1,2,3,4)

	Ab initio and kinetic calculations for the reactions of Cl with SiHnCl4-n (n=1,2,3,4)
	Pei, K ; Li, HY
刊名	journal of chemical physics
	2004-10-08
卷号	121 期号:14 页码:6738-6742
英文摘要	the direct hydrogen abstraction reactions of cl atom with sihncl4-n (n=1,2,3,4) have been studied systematically using ab initio molecular orbital theory. geometries have been optimized at the mp2 level with 6-311+g(d) basis set, qcisd(t)/6-311+g(d,p) has been used in the final single point energy calculation. the kinetic calculations of these reactions have been explored using the canonical variational transition (cvt) state theory method with small-curvature tunneling (sct) effect correction over the temperature range of 200-2000 k. the cvt/sct rate constants exhibit typical non-arrhenius behavior and three-parameter rate-temperature formulas have been fitted for the reactions of cl with sih4, sih3cl, sih2cl2, and sihcl3, respectively (in unit of cm3 molecule-1 s-1). the calculated cvt/sct rate constants are in agreement with the available experimental values. (c) 2004 american institute of physics.
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]	transition-state theory ; hydrogen abstraction reaction ; rate constants ; atomic chlorine ; direct dynamics ; reaction-rates ; reaction-path ; silane ; sih4 ; deposition
收录类别	SCI
语种	英语
WOS记录号	WOS:000224269200018
公开日期	2015-11-10
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/138423]
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, Anhui Inst Opt & Fine Mech, Lab Environm Spect, Hefei 230031, Peoples R China 2.Chinese Acad Sci, Grad Sch, Beijing 100864, Peoples R China 3.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
推荐引用方式 GB/T 7714	Pei, K,Li, HY. Ab initio and kinetic calculations for the reactions of Cl with SiHnCl4-n (n=1,2,3,4)[J]. journal of chemical physics,2004,121(14):6738-6742.
APA	Pei, K,&Li, HY.(2004).Ab initio and kinetic calculations for the reactions of Cl with SiHnCl4-n (n=1,2,3,4).journal of chemical physics,121(14),6738-6742.
MLA	Pei, K,et al."Ab initio and kinetic calculations for the reactions of Cl with SiHnCl4-n (n=1,2,3,4)".journal of chemical physics 121.14(2004):6738-6742.