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学科主题: 物理化学
题名: A six-dimensional wave packet study of the vibrational overtone induced decomposition of hydrogen peroxide
作者: Wang, Chunrui1, 2;  Zhang, Dong H.1, 2;  Skodje, Rex T.3
通讯作者: 张东辉
关键词: ab initio calculations ;  angular momentum ;  dissociation ;  excited states ;  hydrogen compounds ;  potential energy surfaces ;  reaction rate constants ;  rotational states ;  vibrational states
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2012-04-28
DOI: 10.1063/1.4705755
卷: 136, 期:16, 页:1643141
收录类别: SCI
文章类型: Article
部门归属: 11
项目归属: 1102
产权排名: 1,1
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: A 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]
关键词[WOS]: POTENTIAL-ENERGY SURFACE ;  DIATOM-DIATOM REACTIONS ;  STATE-TO-STATE ;  UNIMOLECULAR REACTIONS ;  SPECTRAL QUANTIZATION ;  INDUCED DISSOCIATION ;  TRANSITION-STATE ;  H-2+OH REACTION ;  NEAR-THRESHOLD ;  DYNAMICS
语种: 英语
WOS记录号: WOS:000303602200028
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/118031
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.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:
Wang, Chunrui,Zhang, Dong H.,Skodje, Rex T.. A six-dimensional wave packet study of the vibrational overtone induced decomposition of hydrogen peroxide[J]. JOURNAL OF CHEMICAL PHYSICS,2012,136(16):1643141.
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