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: Direct dynamics simulation of reaction between F-2 and ethylene
作者: Qi, Yan;  Han, Ke-li;  Varandas, Antnio J. C.
关键词: direct dynamics ;  reaction mechanism ;  F-2 molecule ;  ethylene
刊名: CHINESE JOURNAL OF CHEMICAL PHYSICS
发表日期: 2007-04-27
DOI: 10.1360/cjcp2007.20(2).109.4
卷: 20, 期:2, 页:109-112
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: Direct dynamics within the framework of DFT was used to study the long-time puzzling mechanism of the reaction between F-2 and ethylene. Three types of reactions are widely accepted : F atom elimination reaction, HF elimination reaction and the addition reaction. Several reaction mechanisms have been proposed, but only the radical mechanism can reasonably explain the initial reaction at low temperature. In this article, our calculations support the radical mechanism and the reaction mechanisms of the three reactions, and they are described in detail by trajectory simulation. The reactions in a cryogenic matrix with the reaction mechanism were also discussed.
关键词[WOS]: INITIO MOLECULAR-DYNAMICS ;  AB-INITIO ;  THERMAL-DISSOCIATION ;  FLUORINE ;  ENERGY ;  MECHANISM ;  PSEUDOPOTENTIALS ;  OXIDATION ;  METALS ;  BONDS
语种: 英语
WOS记录号: WOS:000246733300001
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140567
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, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Univ Coimbra, Dept Quim, P-3004535 Coimbra, Portugal

Recommended Citation:
Qi, Yan,Han, Ke-li,Varandas, Antnio J. C.. Direct dynamics simulation of reaction between F-2 and ethylene[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2007,20(2):109-112.
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Qi, Yan]'s Articles
 [Han, Ke-li]'s Articles
 [Varandas, Antnio J. C.]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Qi, Yan]‘s Articles
 [Han, Ke-li]‘s Articles
 [Varandas, Antnio J. C.]‘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