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| Direct Dynamics Simulation of Reaction Between F2 and Ethylene |
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Yan qi1, Ke-li Han*1, Antonio J. C. Varandas2
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1.State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China;2.Departamento de Qu?3mica, Universidade de Coimbra, 3004-535 Coimbra, Portugal
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| Abstract: |
| Direct dynamics within the framework of DFT was used to study the long-time puzzling mechanism of the reaction between F2 and ethylene. Three types of reactions are widely accepted : F atom elimination reaction, HF elimination reaction and the addition reaction. Several reaction mechanisms have been proposed, but only the radical mechanism can reasonably explain the initial reaction at low temperature. In this article, our calculations support the radical mechanism and the reaction mechanisms of the three reactions, and they are described in detail by trajectory simulation. The reactions in a cryogenic matrix with the reaction mechanism were also discussed. |
| Key words: Direct dynamics, Reaction mechanism, F2 molecule, Ethylene |
| FundProject:Direct Dynamics Simulation of Reaction Between F2 and Ethylene |
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| 氟分子与乙烯反应的直接动力学模拟 |
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齐艳1, 韩克利*1, Antonio J C Varandas2
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1.中国科学院大连化学物理研究所分子反应动力学国家重点实验室，大连116023;2.科英布拉大学理论与计算化学系，科英布拉葡萄牙3004-535
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| 摘要: |
| 氟分子与乙烯可以发生三类反应，即氟原子排除反应、氟化氢分子排除反应和加合反应，但除了基机制以外，已有的其它机理都不能合理的解释低温下的反应是如何开始的．通过对氟分子与乙烯反应的直接动力学模拟，以密度泛函方法研究了长期困扰的氟分子与乙烯反应的机理．通过计算支持了基机制，轨线模拟细致地描述了三个反应通道．根据此机制对低温池中的反应给出了解释． |
| 关键词: 直接动力学，反应机制，氟分子，乙烯 |
| DOI：10.1360/cjcp2007.20(2).109.4 |
| 分类号: |