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题名: Dynamics of X+CH4 (X=H,O,Cl) reactions: How reliable is transition state theory for fine-tuning potential energy surfaces?
作者: Varandas, A. J. C.;  Caridade, P. J. S. B.;  Zhang, J. Z. H.;  Cui, Q.;  Han, K. L.
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2006-08-14
DOI: 10.1063/1.2217953
卷: 125, 期:6
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: Trajectory calculations run on global potential energy surfaces have shown that the topology of the entrance channel has strong implications on the dynamics of the title reactions. This may explain why huge differences are observed between the rate constants calculated from global dynamical methods and those obtained from local methods that employ the same potential energy surfaces but ignore such topological details. Local dynamics approaches such as transition state-based theories should then be used with caution for fine-tuning potential energy surfaces, especially for fast reactions with polyatomic species since the key statistical assumptions of the theory may not be valid for all degrees of freedom.
关键词[WOS]: ROTOR TARGET MODEL ;  THERMAL RATE CONSTANTS ;  QUANTUM DYNAMICS ;  H+CH4 REACTION ;  SATURATED-HYDROCARBONS ;  HYDROGEN ABSTRACTION ;  CHEMICAL-REACTIONS ;  RATE COEFFICIENTS ;  ATOM REACTIONS ;  CH4
语种: 英语
WOS记录号: WOS:000239765100027
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139967
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.Univ Coimbra, Dept Quim, P-3004535 Coimbra, Portugal
2.NYU, Dept Chem, New York, NY 10003 USA
3.Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Varandas, A. J. C.,Caridade, P. J. S. B.,Zhang, J. Z. H.,et al. Dynamics of X+CH4 (X=H,O,Cl) reactions: How reliable is transition state theory for fine-tuning potential energy surfaces?[J]. JOURNAL OF CHEMICAL PHYSICS,2006,125(6).
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