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: Quasiclassical Trajectory Study of the Reaction of CD4 with O(D-1)
作者: Shao, Ke-jie;  Fu, Bi-na1;  Zhang, Dong H.
关键词: Multichannel reaction ;  Reaction dynamics ;  Quasiclassical trajectory ;  Potential energy surface
刊名: CHINESE JOURNAL OF CHEMICAL PHYSICS
发表日期: 2015-08-01
DOI: 10.1063/1674-0068/28/cjcp1507152
卷: 28, 期:4, 页:403-408
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: Extensive quasiclassical trajectory calculations for the O(D-1)+CD4 multichannel reaction were carried out on a new global potential energy surface fit by permutationally invariant polynomials. The product branching ratios, translational energy distributions, and angular distributions of OD+CD3, D+CD2OD/CD3O, and D-2+DCOD/D2CO product channels were calculated and compared with the available experimental results. Good agreement between theory and experiment has been achieved, indicating small isotope effects for the title reaction. The O(D-1)+CD4 reaction mainly proceeds through the CD3OD intermediate via the trapped abstraction mechanism, with initial abstraction of the D atom rather than the direct insertion, followed by decomposition of CD3OD into various products.
关键词[WOS]: POTENTIAL-ENERGY SURFACE ;  CROSSED MOLECULAR-BEAM ;  AB-INITIO ;  REACTION DYNAMICS ;  QUANTUM DYNAMICS ;  COLLISION ENERGY ;  CHLORINE ATOM ;  PATHWAY ;  ABSTRACTION ;  MECHANISM
语种: 英语
WOS记录号: WOS:000361418000005
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/146541
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.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China

Recommended Citation:
Shao, Ke-jie,Fu, Bi-na,Zhang, Dong H.. Quasiclassical Trajectory Study of the Reaction of CD4 with O(D-1)[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2015,28(4):403-408.
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Shao, Ke-jie]'s Articles
 [Fu, Bi-na]'s Articles
 [Zhang, Dong H.]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Shao, Ke-jie]‘s Articles
 [Fu, Bi-na]‘s Articles
 [Zhang, Dong H.]‘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