| 氯取代丙烷伯氢反应的准经典轨线研究 |
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| 引用本文： | 张天莉,严继民,孔繁敖.氯取代丙烷伯氢反应的准经典轨线研究[J].物理化学学报,2001,17(2):119-122. |
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| 作者姓名： | 张天莉 严继民 孔繁敖 |
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| 作者单位： | Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080 |
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| 摘 要： | 用准经典轨线方法研究了氯取代丙烷伯氢的反应.采用三体LEPS势能函数构筑势能面.结果表明, 氯取代丙烷伯氢的反应呈现出与氯取代丙烷仲氢反应不同的微观反应进程.对于氯取代丙烷仲氢的反应，只有一种反应通道，反应过程中有碰撞复合物产生.对于氯取代丙烷伯氢的反应，有两种反应通道，一种有碰撞复合物生成，另一种则没有.
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| 关 键 词： | 准经典轨线计算 丙烷 伯氢 碰撞复合物 |
| 收稿时间： | 2000-06-20 |
| 修稿时间： | 2000年6月20日 |
Quasiclassical Trajectory
Study of Reaction of Chlorine Substituting the Primary Hydrogen of Propane |
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| Zhang Tian-Li,Yan Ji-Min,Kong Fan-Ao.Quasiclassical Trajectory
Study of Reaction of Chlorine Substituting the Primary Hydrogen of Propane[J].Acta Physico-Chimica Sinica,2001,17(2):119-122. |
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| Authors: | Zhang Tian-Li Yan Ji-Min Kong Fan-Ao |
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| Institution: | Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080 |
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| Abstract: | The reaction of Cl substituting the primary hydrogen of C3H8 was investigated by quasiclassical trajectory method. The three-body LEPS potential function was used to build the potential surface of the reaction system. It shows that for the reaction of Cl substituting the primary hydrogen of C3H8,there are two reaction channels, the first one is a direct reaction process; while the other goes through a collisional complex. |
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| Keywords: | Quasiclassical trajectory calculation Propane Primary hydrogen Collision complex |
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