| 准经典轨线法在反应动力学中的应用 |
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| 引用本文： | 李慧敏,周慧,隋宏利,张恒,姚翠霞.准经典轨线法在反应动力学中的应用[J].云南化工,2019(2):183-184. |
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| 作者姓名： | 李慧敏 周慧 隋宏利 张恒 姚翠霞 |
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| 作者单位： | 临沂大学化学化工学院 |
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| 摘 要： | "反应"是如何发生的是分子反应动力学研究的一个基本问题。但是要想精确地研究反应发生的本质始终是一个挑战。准经典轨线法在经典轨线方法的基础上进行了改进,既缩短了计算所需要的时间,又人为的引入了一些量子效应。所以该方法被广泛用于研究一些典型的小分子反应。
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| 关 键 词： | 势能面 准经典轨线 碰撞能 |
Application of qua-classical trajectory Method in Reaction Dynamics |
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| Affiliation: | ,School of Chemistry and Chemical Engineering, Linyi University |
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| Abstract: | How the reaction actually takes place is a basic problem in the molecular reaction kinetics.However, it is always a challenge to really study the nature of reactions.The quasi-classical trajectory method is improved on the basis of the classical trajectory method, which not only shortens the calculation time,but also introduces some quantum effects artificially. So, this method is widely used to study some typical small molecular reactions. |
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| Keywords: | Quasi-classical trajectory potential energy surface collision energy |
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