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: A transition state wave packet study of the H+CH4 reaction
作者: Zhang, Liling2, 3;  Lu, Yunpeng2, 3;  Lee, Soo-Y.2, 3;  Zhang, Dong H.1
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2007-12-21
DOI: 10.1063/1.2812553
卷: 127, 期:23
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: Transition state wave packet calculations have been carried out to obtain the thermal rate constants for the H+CH4 reaction on the Jordan-Gilbert potential energy surface. The eight-dimensional model for the X+YCZ(3) type of reaction was employed by restricting the nonreacting CZ(3) group under a C-3V symmetry. We calculated the cumulative reaction probability for the total angular momentum J=0, from which the thermal rate constants were obtained for the temperature range between 250 and 500 K by employing the J-K shifting approximation. It is found that the eight-dimensional rate constants agree very well with the seven dimensional ones, in which the CH bond length in the nonreacting CH3 group is fixed, suggesting that the additional mode for the symmetry stretching in CH3 group does not have any important effect on the reaction within the temperature range considered here. The present transition state wave packet results agree well with rate constants obtained from the previous seven dimensional initial state selected wave packet study, indicating the consistence of the treatments involved in these two studies. On the other hand, it is found that the energy threshold for the cumulative reaction probability for J=0 from the present study is higher than that from the full dimensional multiconfiguration time-dependent Hartree study by about 0.06 eV, resulting in severe discrepancy between the present rate constants and the multiconfiguration time-dependent Hartree results. (c) 2007 American Institute of Physics.
关键词[WOS]: ROTOR TARGET MODEL ;  CUMULATIVE REACTION PROBABILITY ;  REDUCED DIMENSIONALITY ;  RATE CONSTANTS ;  ABSTRACTION REACTION ;  QUANTUM SCATTERING ;  REACTION DYNAMICS ;  H-2+OH REACTION ;  ATOM
语种: 英语
WOS记录号: WOS:000251908500021
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140583
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, Ctr Theoret & Computat Chem, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Natl Univ Singapore, Dept Chem, Singapore 119260, Singapore
3.Nanyang Technol Univ, Sch Phys & Mat Sci, Div Chem & Biol Chem, Singapore 637616, Singapore
4.Nanyang Technol Univ, Sch Phys & Mat Sci, Div Chem & Biol Chem, Singapore 637616, Singapore

Recommended Citation:
Zhang, Liling,Lu, Yunpeng,Lee, Soo-Y.,et al. A transition state wave packet study of the H+CH4 reaction[J]. JOURNAL OF CHEMICAL PHYSICS,2007,127(23).
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, Liling]'s Articles
 [Lu, Yunpeng]'s Articles
 [Lee, Soo-Y.]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Zhang, Liling]‘s Articles
 [Lu, Yunpeng]‘s Articles
 [Lee, Soo-Y.]‘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