A global 12-dimensional ab initio potential energy surface and dynamical studies for the SiH4+H -> SiH3+H-2 reaction
文献类型：期刊论文
| 作者 | Wang, MH; Sun, XM; Bian, WS; Cai, ZT |
| 刊名 | journal of chemical physics
 |
| 出版日期 | 2006-06-21 |
| 卷号 | 124期号:23 |
| 英文摘要 | a global 12-dimensional ab initio interpolated potential energy surface (pes) for the sih4+h -> sih3+h-2 reaction is presented. the ab initio calculations are based on the unrestricted quadratic configuration interaction treatment with all single and double excitations together with the cc-pvtz basis set, and the modified shepard interpolation method of collins and co-workers [k. c. thompson , j. chem. phys. 108, 8302 (1998); m. a. collins, theor. chem. acc. 108, 313 (2002); r. p. a. bettens and m. a. collins, j. chem. phys. 111, 816 (1999)] is applied. using this pes, classical trajectory and variational transition state theory calculations have been carried out, and the computed rate constants are in good agreement with the available experimental data. (c) 2006 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] | diode-laser spectroscopy ; rate constants ; hydrogen-atoms ; 1st-principles theory ; arrhenius parameters ; deuterium atoms ; h-atoms ; interpolation ; silane ; abstraction |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000238436000025 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/140059]  |
| 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, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Inst Chem, Beijing 100080, Peoples R China 2.Shandong Univ, Inst Theoret Chem, Jinan 250100, Peoples R China 3.Chinese Acad Sci, Grad Sch, Beijing 100080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, MH,Sun, XM,Bian, WS,et al. A global 12-dimensional ab initio potential energy surface and dynamical studies for the SiH4+H -> SiH3+H-2 reaction[J]. journal of chemical physics,2006,124(23). |
| APA | Wang, MH,Sun, XM,Bian, WS,&Cai, ZT.(2006).A global 12-dimensional ab initio potential energy surface and dynamical studies for the SiH4+H -> SiH3+H-2 reaction.journal of chemical physics,124(23). |
| MLA | Wang, MH,et al."A global 12-dimensional ab initio potential energy surface and dynamical studies for the SiH4+H -> SiH3+H-2 reaction".journal of chemical physics 124.23(2006). |
入库方式： OAI收割
来源：大连化学物理研究所
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