中国科学院大连化学物理研究所机构知识库
Advanced  
DICP OpenIR  > 中国科学院大连化学物理研究所  > 期刊论文
题名: A global 12-dimensional ab initio potential energy surface and dynamical studies for the SiH4+H -> SiH3+H-2 reaction
作者: Wang, MH;  Sun, XM;  Bian, WS;  Cai, ZT
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2006-06-21
DOI: 10.1063/1.2203610
卷: 124, 期:23
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
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.
关键词[WOS]: DIODE-LASER SPECTROSCOPY ;  RATE CONSTANTS ;  HYDROGEN-ATOMS ;  1ST-PRINCIPLES THEORY ;  ARRHENIUS PARAMETERS ;  DEUTERIUM ATOMS ;  H-ATOMS ;  INTERPOLATION ;  SILANE ;  ABSTRACTION
语种: 英语
WOS记录号: WOS:000238436000025
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140059
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

Files in This Item:

There are no files associated with this item.


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

Recommended Citation:
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).
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Wang, MH]'s Articles
 [Sun, XM]'s Articles
 [Bian, WS]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Wang, MH]‘s Articles
 [Sun, XM]‘s Articles
 [Bian, WS]‘s Articles
Related Copyright Policies
Null
Social Bookmarking
  Add to CiteULike  Add to Connotea  Add to Del.icio.us  Add to Digg  Add to Reddit 
所有评论 (0)
暂无评论
 
评注功能仅针对注册用户开放,请您登录
您对该条目有什么异议,请填写以下表单,管理员会尽快联系您。
内 容:
Email:  *
单位:
验证码:   刷新
您在IR的使用过程中有什么好的想法或者建议可以反馈给我们。
标 题:
 *
内 容:
Email:  *
验证码:   刷新

Items in IR are protected by copyright, with all rights reserved, unless otherwise indicated.

 

 

Valid XHTML 1.0!
Powered by CSpace