DICP OpenIR
Effects of reagent vibrational excitation on the dynamics of the H+CHD3 -> H-2+CD3 reaction: A seven-dimensional time-dependent wave packet study
Zhou, Yong1; Wang, Chunrui; Zhang, Dong H.
KeywordChemical Exchanges Excited States Hydrogen Neutral Atoms Organic Compounds Potential Energy Surfaces Reaction Kinetics Theory Reaction Rate Constants Vibrational States
Source PublicationJOURNAL OF CHEMICAL PHYSICS
2011-07-14
DOI10.1063/1.3609923
Volume135Issue:2
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectPhysics, Atomic, Molecular & Chemical
WOS Research AreaPhysics
WOS KeywordQUANTUM SCATTERING CALCULATIONS ; POTENTIAL-ENERGY SURFACE ; TRANSITION-STATE THEORY ; ROTOR TARGET MODEL ; EXTENDED TEMPERATURE INTERVAL ; HYDROGEN ABSTRACTION REACTION ; THERMAL RATE CONSTANTS ; REDUCED-DIMENSIONALITY ; CH3+H-2 REACTION ; METHANE
AbstractSeven-dimensional time-dependent wave packet calculations were carried out to study the title reaction on the potential energy surface constructed recently by the group [Y. Zhou, B. Fu, C. Wang, M. A. Collins, and D. H. Zhang, J. Chem. Phys. 134, 064323 (2011)]. Total reaction probabilities and integral cross sections were calculated for a number of initial vibration states. It is found that the fundamental C-H stretching excitation can promote the reaction dramatically. At E = 1.53 eV, it enhances the integral cross section by a factor of 13.2, which is in good agreement with the quasiclassical trajectory result on the ZBB1 potential energy surface, but larger than that on the the EG-2002 potential energy surface. The thermal rate constants were obtained for the title reaction by taking into account the contributions from all relevant initial vibration states. It is found that the ground initial state has a dominant contribution to the thermal rate constant at low temperature region. As the temperature increases, the relative contribution to the thermal rate constant from the ground initial state decreases quickly, and those from the stretching and bending excited states increases substantially. It is estimated that the C-H stretching mode contributes about 40% of the thermal rate constant at T = 1000 K despite the fact that the overall population for stretching excited states is tiny. (C) 2011 American Institute of Physics. [doi:10.1063/1.3609923]
Language英语
WOS IDWOS:000292776000033
Citation statistics
Cited Times:42[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/142284
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
Zhou, Yong,Wang, Chunrui,Zhang, Dong H.. Effects of reagent vibrational excitation on the dynamics of the H+CHD3 -> H-2+CD3 reaction: A seven-dimensional time-dependent wave packet study[J]. JOURNAL OF CHEMICAL PHYSICS,2011,135(2).
APA Zhou, Yong,Wang, Chunrui,&Zhang, Dong H..(2011).Effects of reagent vibrational excitation on the dynamics of the H+CHD3 -> H-2+CD3 reaction: A seven-dimensional time-dependent wave packet study.JOURNAL OF CHEMICAL PHYSICS,135(2).
MLA Zhou, Yong,et al."Effects of reagent vibrational excitation on the dynamics of the H+CHD3 -> H-2+CD3 reaction: A seven-dimensional time-dependent wave packet study".JOURNAL OF CHEMICAL PHYSICS 135.2(2011).
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Zhou, Yong]'s Articles
[Wang, Chunrui]'s Articles
[Zhang, Dong H.]'s Articles
Baidu academic
Similar articles in Baidu academic
[Zhou, Yong]'s Articles
[Wang, Chunrui]'s Articles
[Zhang, Dong H.]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Zhou, Yong]'s Articles
[Wang, Chunrui]'s Articles
[Zhang, Dong H.]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.