论文标题
三维火山口势能表面的反应性和非反应性轨迹的性质
The Nature of Reactive and Non-reactive Trajectories for a Three Dimensional Caldera Potential Energy Surface
论文作者
论文摘要
我们首次使用定期轨道划分表面的方法，在具有三个自由度的不可融合的哈密顿系统中。我们研究了这四个维对物体在五个维相空间中的结构。这种方法使我们能够在三维火山口势能表面检测反应性和非反应性轨迹。我们区分了四种不同类型的轨迹行为。两种类型的轨迹只能出现在三维火山口势能表面而不出现在二维表面中，我们已经证明这是同型相交的结果。用拉格朗日描述符的方法分析了这些同层交叉点。最后，我们能够检测并描述三维火山口势能表面中动力匹配的现象，这是理解有机分子反应动力学的重要机制。
We used for the first time the method of periodic orbit dividing surfaces in a non-integrable Hamiltonian system with three degrees of freedom. We have studied the structure of these four dimensional objects in the five dimensional phase space. This method enabled us to detect the reactive and non-reactive trajectories in a three dimensional Caldera potential energy surface. We distinguished four distinct types of trajectory behavior. Two of the types of trajectories could only occur in a three dimensional Caldera potential energy surface and not in a two dimensional surface, and we have shown that this is a result of homoclinic intersections. These homoclinic intersections were analyzed with the method of Lagrangian descriptors. Finally, we were able to detect and describe the phenomenon of dynamical matching in the three dimensional Caldera potential energy surface, which is an important mechanism for understanding the reaction dynamics of organic molecules.
