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学科主题物理化学
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)
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
2012-04-28
ISSN0021-6906
DOI10.1063/1.4705755
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
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
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]
语种英语
WOS记录号WOS:000303602200028
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/118031
专题中国科学院大连化学物理研究所
通讯作者Zhang DH(张东辉)
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
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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.
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