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: Eight-dimensional quantum reaction rate calculations for the H+CH4 and H-2+CH3 reactions on recent potential energy surfaces
作者: Zhou, Yong1;  Zhang, Dong H.
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2014-11-21
DOI: 10.1063/1.4902005
卷: 141, 期:19
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: Eight-dimensional (8D) transition-state wave packet simulations have been performed on two latest potential energy surfaces (PES), the Zhou-Fu-Wang-Collins-Zhang (ZFWCZ) PES [Y. Zhou, B. Fu, C. Wang, M. A. Collins, and D. H. Zhang, J. Chem. Phys. 134, 064323 (2011)] and the Xu-ChenZhang (XCZ)-neural networks (NN) PES [X. Xu, J. Chen, and D. H. Zhang, Chin. J. Chem. Phys. 27, 373 (2014)]. Reaction rate constants for both the H+CH4 reaction and the H-2+CH3 reaction are calculated. Simulations of the H+CH4 reaction based on the XCZ-NN PES show that the ZFWCZ PES predicts rate constants with reasonable high accuracy for low temperatures while leads to slightly lower results for high temperatures, in line with the distribution of interpolation error associated with the ZFWCZ PES. The 8D H+CH4 rate constants derived on the ZFWCZ PES compare well with full-dimensional 12D results based on the equivalent m-ZFWCZ PES, with a maximum relative difference of no more than 20%. Additionally, very good agreement is shown by comparing the 8D XCZ-NN rate constants with the 12D results obtained on the ZFWCZ-WM PES, after considering the difference in static barrier height between these two PESs. The reaction rate constants calculated for the H-2+CH3 reaction are found to be in good consistency with experimental observations. (c) 2014 AIP Publishing LLC.
关键词[WOS]: CUMULATIVE REACTION PROBABILITY ;  ROTOR TARGET MODEL ;  REDUCED DIMENSIONALITY ;  MOLECULAR-HYDROGEN ;  METHYL RADICALS ;  H-2+OH REACTION ;  DYNAMICS ;  METHANE ;  SCATTERING ;  TEMPERATURE
语种: 英语
WOS记录号: WOS:000345514700024
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/145806
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:
Zhou, Yong,Zhang, Dong H.. Eight-dimensional quantum reaction rate calculations for the H+CH4 and H-2+CH3 reactions on recent potential energy surfaces[J]. JOURNAL OF CHEMICAL PHYSICS,2014,141(19).
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Zhou, Yong]'s Articles
 [Zhang, Dong H.]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Zhou, Yong]‘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