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题名: Global Dynamics and Transition State Theories: Comparative Study of Reaction Rate Constants for Gas-Phase Chemical Reactions
作者: Ju, Li-Ping1;  Han, Ke-Li1;  Zhang, John Z. H.2
通讯作者: 韩克利
关键词: quantum dynamics ;  quasi-classical trajectory ;  transition state theory ;  rate constant ;  recrossing ;  PES
刊名: JOURNAL OF COMPUTATIONAL CHEMISTRY
发表日期: 2009-01-30
DOI: 10.1002/jcc.21032
卷: 30, 期:2, 页:305-316
收录类别: SCI
文章类型: Review
部门归属: 11
项目归属: 1101
产权排名: 1;1
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: In this review article, we present a systematic comparison of the theoretical rate constants for a range of bimolecular reactions that are calculated by using three different classes of theoretical methods: quantum dynamics (QD), quasi-classical trajectory (QCT), and transition state theory (TST) approaches. The study shows that the difference of rate constants between TST results and those of the global dynamics methods (QD and QCT) am seen to be related to a number of factors including the number of degrees-of-freedom (DOF), the density of states at transition state (TS), etc. For reactions with more DOF and higher density of states at the TS, it is found that the rate constants from TST calculations are systematically higher than those obtained from global dynamics calculations, indicating large recrossing effect. for these systems. The physical insight of this phenomenon is elucidated in the present review. (C) 2008 Wiley Periodicals, Inc. J Comput Chem 30: 305-316, 2009
关键词[WOS]: POTENTIAL-ENERGY SURFACE ;  THERMAL RATE CONSTANTS ;  QUANTUM SCATTERING CALCULATIONS ;  ROTOR TARGET MODEL ;  REACTION CROSS-SECTIONS ;  MULTIDIMENSIONAL TUNNELING CONTRIBUTIONS ;  CLASSICAL TRAJECTORY CALCULATIONS ;  EXTENDED TEMPERATURE INTERVAL ;  UNIFIED STATISTICAL-MODEL ;  GENERAL-ORDER COLLISIONS
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000262198400014
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/102931
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.NYU, Dept Chem, New York, NY 10003 USA

Recommended Citation:
Ju, Li-Ping,Han, Ke-Li,Zhang, John Z. H.. Global Dynamics and Transition State Theories: Comparative Study of Reaction Rate Constants for Gas-Phase Chemical Reactions[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY,2009,30(2):305-316.
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