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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.
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
2011-07-14
DOI10.1063/1.3609923
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
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
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]
语种英语
WOS记录号WOS:000292776000033
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被引频次:38[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/142284
专题中国科学院大连化学物理研究所
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
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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).
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