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: Ab initio and kinetic calculations for the reactions of Cl with SiHnCl4-n (n=1,2,3,4)
作者: Pei, K;  Li, HY
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2004-10-08
DOI: 10.1063/1.1788651
卷: 121, 期:14, 页:6738-6742
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: The direct hydrogen abstraction reactions of Cl atom with SiHnCl4-n (n=1,2,3,4) have been studied systematically using ab initio molecular orbital theory. Geometries have been optimized at the MP2 level with 6-311+G(d) basis set, QCISD(T)/6-311+G(d,p) has been used in the final single point energy calculation. The kinetic calculations of these reactions have been explored using the canonical variational transition (CVT) state theory method with small-curvature tunneling (SCT) effect correction over the temperature range of 200-2000 K. The CVT/SCT rate constants exhibit typical non-Arrhenius behavior and three-parameter rate-temperature formulas have been fitted for the reactions of Cl with SiH4, SiH3Cl, SiH2Cl2, and SiHCl3, respectively (in unit of cm3 molecule-1 s-1). The calculated CVT/SCT rate constants are in agreement with the available experimental values. (C) 2004 American Institute of Physics.
关键词[WOS]: TRANSITION-STATE THEORY ;  HYDROGEN ABSTRACTION REACTION ;  RATE CONSTANTS ;  ATOMIC CHLORINE ;  DIRECT DYNAMICS ;  REACTION-RATES ;  REACTION-PATH ;  SILANE ;  SIH4 ;  DEPOSITION
语种: 英语
WOS记录号: WOS:000224269200018
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138423
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, Anhui Inst Opt & Fine Mech, Lab Environm Spect, Hefei 230031, Peoples R China
2.Chinese Acad Sci, Grad Sch, Beijing 100864, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Peoples R China

Recommended Citation:
Pei, K,Li, HY. Ab initio and kinetic calculations for the reactions of Cl with SiHnCl4-n (n=1,2,3,4)[J]. JOURNAL OF CHEMICAL PHYSICS,2004,121(14):6738-6742.
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Pei, K]'s Articles
 [Li, HY]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Pei, K]‘s Articles
 [Li, HY]‘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