Quasiclassical trajectory study of the SiH(4)+H -> SiH(3)+H(2) reaction on a global ab initio potential energy surface
文献类型：期刊论文
| 作者 | Wang, Manhui1,2; Sun, Xiaomin3; Bian, Wensheng1 |
| 刊名 | JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2008-08-28 |
| 卷号 | 129期号:8 |
| ISSN号 | 0021-9606 |
| DOI | 10.1063/1.2973626 |
| 英文摘要 | The SiH(4)+H -> SiH(3)+H(2) reaction has been investigated by the quasiclassical trajectory (QCT) method on a recent global ab initio potential energy surface (M. Wang et al., J. Chem. Phys. 124, 234311 (2006)]. The integral cross section as a function of collision energy and thermal rate coefficient for the temperature range of 300-1600 K have been obtained. At the collision energy of 9.41 kcal/mol, product energy distributions and rovibrational populations are explored in detail, and H(2) rotational state distributions show a clear evidence of two reaction mechanisms. One is the conventional rebound mechanism and the other is the stripping mechanism similar to what has recently been found in the reaction of CD(4)+H [J. P. Camden et al., J. Am. Chem. Soc. 127, 11898 (2005)]. The computed rate coefficients with the zero-point energy correction are in good agreement with the available experimental data. (c) 2008 American Institute of Physics. |
| 语种 | 英语 |
| WOS记录号 | WOS:000259008900017 |
| 出版者 | AMER INST PHYSICS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/63619]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Bian, Wensheng |
| 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 Sch, Beijing 100190, Peoples R China 3.Shandong Univ, Environm Res Inst, Jinan 250100, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, Manhui,Sun, Xiaomin,Bian, Wensheng. Quasiclassical trajectory study of the SiH(4)+H -> SiH(3)+H(2) reaction on a global ab initio potential energy surface[J]. JOURNAL OF CHEMICAL PHYSICS,2008,129(8). |
| APA | Wang, Manhui,Sun, Xiaomin,&Bian, Wensheng.(2008).Quasiclassical trajectory study of the SiH(4)+H -> SiH(3)+H(2) reaction on a global ab initio potential energy surface.JOURNAL OF CHEMICAL PHYSICS,129(8). |
| MLA | Wang, Manhui,et al."Quasiclassical trajectory study of the SiH(4)+H -> SiH(3)+H(2) reaction on a global ab initio potential energy surface".JOURNAL OF CHEMICAL PHYSICS 129.8(2008). |
入库方式： OAI收割
来源：化学研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。