DICP OpenIR
Subject Area物理化学
A six-dimensional wave packet study of the vibrational overtone induced decomposition of hydrogen peroxide
Wang, Chunrui1,2; Zhang, Dong H.1,2; Skodje, Rex T.3; Zhang DH(张东辉)
KeywordAb Initio Calculations Angular Momentum Dissociation Excited States Hydrogen Compounds Potential Energy Surfaces Reaction Rate Constants Rotational States Vibrational States
Source PublicationJOURNAL OF CHEMICAL PHYSICS
2012-04-28
ISSN0021-6906
DOI10.1063/1.4705755
Volume136Issue:16Pages:1643141
Indexed BySCI
SubtypeArticle
Department11
Funding Project1102
Contribution Rank1,1
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectPhysics, Atomic, Molecular & Chemical
WOS Research AreaPhysics
WOS KeywordPOTENTIAL-ENERGY SURFACE ; DIATOM-DIATOM REACTIONS ; STATE-TO-STATE ; UNIMOLECULAR REACTIONS ; SPECTRAL QUANTIZATION ; INDUCED DISSOCIATION ; TRANSITION-STATE ; H-2+OH REACTION ; NEAR-THRESHOLD ; DYNAMICS
AbstractA converged quantum wave packet study is presented for the unimolecular reaction HOOH -> OH+OH induced by the fifth OH-overtone excitation employing an ab initio potential energy surface. All six internal vibrational degrees of freedom are explicitly represented in this simulation for total angular momentum zero. It is found that the decay of the survival probability and of the autocorrelation function is non-exponential and that the long time dynamics is likely due to the superposition of a number of resonance states. The simulated overtone spectrum and rotational product distribution is in good agreement with experimental measurements. It is concluded that: (1) the reaction dynamics is non-statistical on a 30 ps timescale, (2) the observed line width is roughly a factor of 1.7 larger than implied by the reactive lifetimes suggesting that a significant portion of the linewidth is due to intramolecular vibrational energy relaxation, and (3) the quantum reaction rate is suppressed by about a factor of two relative to its classical counterpart. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4705755]
Language英语
WOS IDWOS:000303602200028
Citation statistics
Cited Times:5[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/118031
Collection中国科学院大连化学物理研究所
Corresponding AuthorZhang DH(张东辉)
Affiliation1.Dalian Inst Chem Phys, Key State Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Dalian Inst Chem Phys, Ctr Theoret Computat Chem, Dalian 116023, Peoples R China
3.Univ Colorado, Dept Chem & Biochem, Boulder, CO 80309 USA
Recommended Citation
GB/T 7714
Wang, Chunrui,Zhang, Dong H.,Skodje, Rex T.,et al. A six-dimensional wave packet study of the vibrational overtone induced decomposition of hydrogen peroxide[J]. JOURNAL OF CHEMICAL PHYSICS,2012,136(16):1643141.
APA Wang, Chunrui,Zhang, Dong H.,Skodje, Rex T.,&张东辉.(2012).A six-dimensional wave packet study of the vibrational overtone induced decomposition of hydrogen peroxide.JOURNAL OF CHEMICAL PHYSICS,136(16),1643141.
MLA Wang, Chunrui,et al."A six-dimensional wave packet study of the vibrational overtone induced decomposition of hydrogen peroxide".JOURNAL OF CHEMICAL PHYSICS 136.16(2012):1643141.
Files in This Item:
File Name/Size DocType Version Access License
2012mZW3Ajkxeb.PDF(725KB) 开放获取--Application Full Text
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Wang, Chunrui]'s Articles
[Zhang, Dong H.]'s Articles
[Skodje, Rex T.]'s Articles
Baidu academic
Similar articles in Baidu academic
[Wang, Chunrui]'s Articles
[Zhang, Dong H.]'s Articles
[Skodje, Rex T.]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Wang, Chunrui]'s Articles
[Zhang, Dong H.]'s Articles
[Skodje, Rex T.]'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.