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: Effects of reagent rotational excitation on the H + CHD3 -> H-2 + CD3 reaction: A seven dimensional time-dependent wave packet study
作者: Zhang, Zhaojun1;  Zhang, Dong H.
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2014-10-14
DOI: 10.1063/1.4897308
卷: 141, 期:14
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: Seven-dimensional time-dependent wave packet calculations have been carried out for the title reaction to obtain reaction probabilities and cross sections for CHD3 in J(0) = 1, 2 rotationally excited initial states with k(0) = 0 - J(0) (the projection of CHD3 rotational angular momentum on its C-3 axis). Under the centrifugal sudden (CS) approximation, the initial states with the projection of the total angular momentum on the body fixed axis (K-0) equal to k(0) are found to be much more reactive, indicating strong dependence of reactivity on the orientation of the reagent CHD3 with respect to the relative velocity between the reagents H and CHD3. However, at the coupled-channel (CC) level this dependence becomes much weak although in general the K-0 specified cross sections for the K-0 = k(0) initial states remain primary to the overall cross sections, implying the Coriolis coupling is important to the dynamics of the reaction. The calculated CS and CC integral cross sections obtained after K-0 averaging for the J(0) = 1, 2 initial states with all different k(0) are essentially identical to the corresponding CS and CC results for the J(0) = 0 initial state, meaning that the initial rotational excitation of CHD3 up to J(0) = 2, regardless of its initial k(0), does not have any effect on the total cross sections for the title reaction, and the errors introduced by the CS approximation on integral cross sections for the rotationally excited J(0) = 1, 2 initial states are the same as those for the J(0) = 0 initial state. (C) 2014 AIP Publishing LLC.
关键词[WOS]: POTENTIAL-ENERGY SURFACE ;  HYDROGEN ABSTRACTION REACTION ;  THERMAL RATE CONSTANTS ;  STRETCH EXCITED CHD3 ;  REDUCED DIMENSIONALITY ;  QUANTUM DYNAMICS ;  H+CH4 REACTION ;  SCATTERING ;  MODEL ;  ATOMS
语种: 英语
WOS记录号: WOS:000343988500019
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/145534
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:
Zhang, Zhaojun,Zhang, Dong H.. Effects of reagent rotational excitation on the H + CHD3 -> H-2 + CD3 reaction: A seven dimensional time-dependent wave packet study[J]. JOURNAL OF CHEMICAL PHYSICS,2014,141(14).
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Zhang, Zhaojun]'s Articles
 [Zhang, Dong H.]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Zhang, Zhaojun]‘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