| Theoretical Studies of the Reaction Paths and Rate Constants for SiH4 + H System | |
| Department | 固体润滑国家重点实验室 |
| Qi, Chuansong1; Sun XM(孙孝敏)2,3 | |
| 2012 | |
| Source Publication | Asian Journal of Chemistry
 |
| ISSN | 0970-7077 |
| Volume | 24Issue:4Pages:1798-1804 |
| Abstract | 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. |
| Keyword | Direct Dynamics Studies Variational Transition-state Theory h + Sih4 System Ab Initio Potential Energy Surface Rate Constants |
| Subject Area | 材料科学与物理化学 |
| Funding Organization | 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) |
| Indexed By | SCI |
| If | 0.253 |
| Language | 英语 |
| compositor | 第二作者单位 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.licp.cn/handle/362003/19550 |
| Collection | 固体润滑国家重点实验室（LSL） |
| Affiliation | 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 |
| Recommended Citation 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. |
| Files in This Item: | ||||||
| File Name/Size | DocType | Version | Access | License | ||
| LZ01028648.pdf（6447KB） | 期刊论文 | 作者接受稿 | 开放获取 | CC BY-NC-SA | View Application Full Text | |
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