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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Quantum Reaction Dynamics of Heavy-Light-Heavy Systems: Reduction of the Number of Potential Curves and Transitions at Avoided Crossings
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Quantum Reaction Dynamics of Heavy-Light-Heavy Systems: Reduction of the Number of Potential Curves and Transitions at Avoided Crossings

机译：重轻系统的量子反应动力学：避免交叉时势曲线和跃迁数的减少

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Two decoupling procedures are proposed within the framework of the hyperspherical coordinate approach in order to reduce the number of states in the close-coupling calculations and to clarify the reaction mechanisms. Sharply avoided adiabatic states are diabatically connected and relabeled without any diabatic coupling there. This is named diabatic decoupling and is useful for decoupling two manifolds of states belonging to different categories. Furthermore, the number of states is reduced in such a way that only a limited number of adjacent adiabatic states are taken into account in the close-coupling calculations for each relevant state. This is called adiabatic decoupling scheme. These reductions of the number of states enable us to analyze reactions in terms of nonadiabatic transitions at avoided crossings among the small number of adiabatic potential curves. The method is applied to O(~3P) + HCl → OH + Cl and Cl + HCl → HCl + Cl. The idea of vibrationally nonadiabatic transitions at avoided crossings together with the concept of potential ridge introduced in our previous paper can untangle the congested potential curves and clarify reaction mechanisms.
机译：为了减少紧密耦合计算中的状态数并阐明反应机理，在超球坐标方法的框架内提出了两种解耦程序。绝热连接的绝热状态绝热地连接并重新标记，那里没有任何绝热耦合。这被称为非绝热解耦，对于解耦属于不同类别的两个状态流形非常有用。此外，以这样一种方式减少状态的数量，使得在每个相关状态的紧密耦合计算中仅考虑有限数量的相邻绝热状态。这称为绝热解耦方案。状态数的减少使我们能够分析非绝热跃迁在少数绝热势能曲线之间避免交叉时的反应。该方法适用于O（〜3P）+ HCl→OH + Cl和Cl + HCl→HCl + Cl。避免交叉处的振动非绝热跃迁的想法以及我们先前论文中引入的势能脊概念可以解开拥塞的势能曲线并阐明反应机理。

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