Theoretical Studies of the Reaction Paths and Rate Constants for SiH4 + H System

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	Theoretical Studies of the Reaction Paths and Rate Constants for SiH4 + H System
	Qi, Chuansong 1; Sun XM(孙孝敏)2,3
刊名	Asian Journal of Chemistry
	2012
卷号	24 期号:4 页码:1798-1804
关键词	Direct dynamics studies Variational transition-state theory H + SiH4 System Ab initio potential energy surface Rate constants
ISSN号	0970-7077
英文摘要	The reaction of SiH₄ with H has been studied using the three ab initio levels. The structure of the potential energy surface includes the reactants, the prior complex. the transition state, the post-complex and the product, are reported. Along the reaction coordinates, the dynamic potential wells correspond to the Feshbach resonance. The rate constants are calculated using the TST (CVT, ICVT) methods with the SCT correction. Rate constants in the temperature range of 200-1600 K were reported at the G2//QCISD/6-311+G(df,pd) level and exhibits typical non-Arrhenius behaviour. The viriational effect on the values of rate constant is small and the tunneling correction is important in the calculation of rate constants in the lower temperature range. The three parameters expression in the range 200-1600 K is cm³ mol^-1. The calculated ICVT/SCT rate constants are in good agreement with the available experimental data.
学科主题	材料科学与物理化学
收录类别	SCI
资助信息	National Natural Science Foundation of China (No. 20903062;21177076);Natural Science Foundation of Shandong Province (No. Q2008B07);Independent Innovation Foundation of Shandong University (No. 2010TS064;2009JC016);Open Project from State Key Laboratory of Environmental Chemistry and Ecotoxicology, Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences (No. KF2009-10)
语种	英语
WOS记录号	WOS:000300464200086
公开日期	2016-05-03
内容类型	期刊论文
源URL	[http://210.77.64.217/handle/362003/19550]
专题	兰州化学物理研究所_固体润滑国家重点实验室
作者单位	1.Beijing Inst Petrochem Technol, Coll Chem Engn, Beijing 102617, Peoples R China 2.Chinese Acad Sci, Lanzhou Inst Chem Phys, State Key Lab Solid Lubricat, Lanzhou 730000, Peoples R China 3.Shandong Univ, Environm Res Inst, Jinan 250100, Peoples R China
推荐引用方式 GB/T 7714	Qi, Chuansong,Sun XM. Theoretical Studies of the Reaction Paths and Rate Constants for SiH4 + H System[J]. Asian Journal of Chemistry,2012,24(4):1798-1804.
APA	Qi, Chuansong,&Sun XM.(2012).Theoretical Studies of the Reaction Paths and Rate Constants for SiH4 + H System.Asian Journal of Chemistry,24(4),1798-1804.
MLA	Qi, Chuansong,et al."Theoretical Studies of the Reaction Paths and Rate Constants for SiH4 + H System".Asian Journal of Chemistry 24.4(2012):1798-1804.