中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
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
ISSN号0021-9606
DOI10.1063/1.2203610
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.
语种英语
WOS记录号WOS:000238436000025
出版者AMER INST PHYSICS
源URL[http://ir.iccas.ac.cn/handle/121111/58521]  
专题中国科学院化学研究所
通讯作者Bian, WS
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: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。