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/RRKM study of the O(D-1)+NH3 reaction: Prediction of product branching ratios
作者: Wang, L;  Mebel, AM;  Yang, XM;  Wang, XY
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2004-12-30
DOI: 10.1021/jp0458452
卷: 108, 期:52, 页:11644-11650
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: The reaction mechanism, rate constants, and product branching ratios for the O(D-1) + NH3 reaction have been studied using ab initio/RRKM methods. The reaction is shown to occur mainly through the insertion mechanism involving the long-lived chemically activated NH2OH* intermediate. The calculated branching ratios of various decomposition products of NH2OH* are in good agreement with recently reported experimental values. The reaction can also proceed through the addition/abstraction mechanism on the first excited-state PES, which is demonstrated to provide some contribution to the NH2 + OH channel and to partially account for the forward scattering of the OH products observed in experiment.
关键词[WOS]: POTENTIAL-ENERGY SURFACES ;  RAMSPERGER-KASSEL-MARCUS ;  DENSITY ;  PHOTODISSOCIATION ;  DYNAMICS ;  HYDROGEN ;  MODEL ;  CH3OH
语种: 英语
WOS记录号: WOS:000225924800021
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139366
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.Florida Int Univ, Dept Chem & Biochem, Miami, FL 33199 USA
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
3.Acad Sinica, Inst Atom & Mol Sci, Taipei 10764, Taiwan

Recommended Citation:
Wang, L,Mebel, AM,Yang, XM,et al. Ab Initio/RRKM study of the O(D-1)+NH3 reaction: Prediction of product branching ratios[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2004,108(52):11644-11650.
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, L]'s Articles
 [Mebel, AM]'s Articles
 [Yang, XM]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Wang, L]‘s Articles
 [Mebel, AM]‘s Articles
 [Yang, XM]‘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