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题名: Seven-dimensional quantum dynamics study of the O(P-3)+CH4 reaction
作者: Yang, Minghui;  Lee, Soo-Y.;  Zhang, Dong H.
通讯作者: 张东辉
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2007-02-14
DOI: 10.1063/1.2434171
卷: 126, 期:6, 页:064303—1-064303—7
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;3
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: The initial state selected time-dependent wave packet calculations have been carried out to study the title reaction with seven degrees of freedom included by restricting the nonreacting CH3 group under C-3V symmetry and the CH bond length in the group. Total reaction probabilities as well as integral cross sections were calculated for the ground and four vibrationally excited reagent states. Our calculation shows that the reactivity is very small for the reaction for collision energy up to 1.0 eV for all the initial states. Initial vibration excitation of CH4, in particular, the CH stretch excitation, enhances the reactivity, but only part of the excitation energy deposited can be used to reduce the reaction threshold. The rate constant for the ground initial state agrees rather well with that from a recent quasiclassical trajectory study and is larger than that from the semirigid vibrating rotor target calculations, in particular, in the low temperature region. On the other hand, the thermal rate constant calculated from the integral cross sections for these five vibrational states is about a factor of 20 smaller than that from the multiconfiguration time-dependent Hartree study. (c) 2007 American Institute of Physics.
关键词[WOS]: ROTOR TARGET MODEL ;  DIATOM-DIATOM REACTIONS ;  SCATTERING CALCULATIONS ;  REDUCED DIMENSIONALITY ;  H-2+OH REACTION ;  H+CH4 REACTION ;  RATE-CONSTANT ;  CH4 ;  ITERATION ;  METHANE
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000244250200007
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/98535
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, Wuhan Inst Phys & Math, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Peoples R China
2.Nanyang Technol Univ, Sch Math & Phys Sci, Div Chem & Biol Chem, Singapore 637616, Singapore
3.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China
4.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Yang, Minghui,Lee, Soo-Y.,Zhang, Dong H.. Seven-dimensional quantum dynamics study of the O(P-3)+CH4 reaction[J]. JOURNAL OF CHEMICAL PHYSICS,2007,126(6):064303—1-064303—7.
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