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Global Dynamics and Transition State Theories: Comparative Study of Reaction Rate Constants for Gas-Phase Chemical Reactions
Ju, Li-Ping1; Han, Ke-Li1; Zhang, John Z. H.2; Han KL(韩克利)
关键词Quantum Dynamics Quasi-classical Trajectory Transition State Theory Rate Constant Recrossing Pes
刊名JOURNAL OF COMPUTATIONAL CHEMISTRY
2009-01-30
DOI10.1002/jcc.21032
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
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
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
语种英语
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WOS记录号WOS:000262198400014
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/102931
专题中国科学院大连化学物理研究所
通讯作者Han KL(韩克利)
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
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GB/T 7714
Ju, Li-Ping,Han, Ke-Li,Zhang, John Z. H.,et al. 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.
APA Ju, Li-Ping,Han, Ke-Li,Zhang, John Z. H.,&韩克利.(2009).Global Dynamics and Transition State Theories: Comparative Study of Reaction Rate Constants for Gas-Phase Chemical Reactions.JOURNAL OF COMPUTATIONAL CHEMISTRY,30(2),305-316.
MLA Ju, Li-Ping,et al."Global Dynamics and Transition State Theories: Comparative Study of Reaction Rate Constants for Gas-Phase Chemical Reactions".JOURNAL OF COMPUTATIONAL CHEMISTRY 30.2(2009):305-316.
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