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题名: Effects of reagent vibrational excitation on the dynamics of the H+CHD3 -> H-2+CD3 reaction: A seven-dimensional time-dependent wave packet study
作者: Zhou, Yong1;  Wang, Chunrui;  Zhang, Dong H.
关键词: chemical exchanges ;  excited states ;  hydrogen neutral atoms ;  organic compounds ;  potential energy surfaces ;  reaction kinetics theory ;  reaction rate constants ;  vibrational states
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2011-07-14
DOI: 10.1063/1.3609923
卷: 135, 期:2
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: Seven-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]
关键词[WOS]: QUANTUM 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
语种: 英语
WOS记录号: WOS:000292776000033
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142284
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.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,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).
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