Global Dynamics and Transition State Theories: Comparative Study of Reaction Rate Constants for Gas-Phase Chemical Reactions
文献类型：期刊论文
| 作者 | Ju, Li-Ping1; Han, Ke-Li1; Zhang, John Z. H.2 |
| 刊名 | journal of computational chemistry
 |
| 出版日期 | 2009-01-30 |
| 卷号 | 30期号:2页码:305-316 |
| 关键词 | quantum dynamics quasi-classical trajectory transition state theory rate constant recrossing PES |
| 产权排序 | 1;1 |
| 通讯作者 | 韩克利 |
| 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 |
| 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 |
| 收录类别 | SCI |
| 原文出处 | false |
| 语种 | 英语 |
| WOS记录号 | WOS:000262198400014 |
| 公开日期 | 2010-11-30 |
| 源URL | [http://159.226.238.44/handle/321008/102931]  |
| 专题 | 大连化学物理研究所_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.NYU, Dept Chem, New York, NY 10003 USA |
| 推荐引用方式 GB/T 7714 | 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. |
| APA | Ju, Li-Ping,Han, Ke-Li,&Zhang, John Z. H..(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. |
入库方式： OAI收割
来源：大连化学物理研究所
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