Kinetic study on the H+SiH4 abstraction reaction using an ab initio potential energy surface
文献类型：期刊论文
| 作者 | Cao, Jianwei1,2; Zhang, Zhijun1,2; Zhang, Chunfang1,2; Bian, Wensheng1; Guo, Yin3 |
| 刊名 | journal of chemical physics
 |
| 出版日期 | 2011-01-14 |
| 卷号 | 134期号:2 |
| 英文摘要 | variational transition state theory calculations with the correction of multidimensional tunneling are performed on a 12-dimensional ab initio potential energy surface for the h + sih4 abstraction reaction. the surface is constructed using a dual-level strategy. for the temperature range 200-1600 k, thermal rate constants are calculated and kinetic isotope effects for various isotopic species of the title reaction are investigated. the results are in very good agreement with available experimental data. (c) 2011 american institute of physics. [doi:10.1063/1.3521477] |
| 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 ; diode-laser spectroscopy ; reaction-path dynamics ; rate constants ; hydrogen-atoms ; arrhenius parameters ; h-atoms ; interpolation ; deuterium ; silane |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000286471900035 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/142330]  |
| 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, Inst Chem, State Key Lab Mol React Dynam, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China 2.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China 3.Oklahoma State Univ, Dept Phys, Stillwater, OK 74078 USA |
| 推荐引用方式 GB/T 7714 | Cao, Jianwei,Zhang, Zhijun,Zhang, Chunfang,et al. Kinetic study on the H+SiH4 abstraction reaction using an ab initio potential energy surface[J]. journal of chemical physics,2011,134(2). |
| APA | Cao, Jianwei,Zhang, Zhijun,Zhang, Chunfang,Bian, Wensheng,&Guo, Yin.(2011).Kinetic study on the H+SiH4 abstraction reaction using an ab initio potential energy surface.journal of chemical physics,134(2). |
| MLA | Cao, Jianwei,et al."Kinetic study on the H+SiH4 abstraction reaction using an ab initio potential energy surface".journal of chemical physics 134.2(2011). |
入库方式： OAI收割
来源：大连化学物理研究所
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