标题： 探索势能面上具有二级鞍点的异构化动力学 using 拉格朗日描述子 显示英文标题

标题： Exploring Isomerization Dynamics on a Potential Energy Surface with an Index-2 Saddle using Lagrangian Descriptors

摘要： 本文探讨了在一个具有四个势阱和一个指数为2的鞍点的势能面上控制异构化动力学的相空间结构。对于该模型，我们分析了系统两个自由度的耦合以及破坏问题对称性对反应特征相空间结构几何模板的影响。为了实现这一目标，我们应用了拉格朗日描述子方法，这是一种能够揭示决定非线性动力系统传输过程的关键不变流形的技术。这种方法以非凡的细节揭示了连接不同势阱的异构化路径的复杂几何结构，并为我们提供了有价值的信息来区分经历顺序和协同异构化的初始条件。 显示英文摘要

摘要： In this paper we explore the phase space structures governing isomerization dynamics on a potential energy surface with four wells and an index-2 saddle. For this model, we analyze the influence that coupling both degrees of freedom of the system and breaking the symmetry of the problem have on the geometrical template of phase space structures that characterizes reaction. To achieve this goal we apply the method of Lagrangian descriptors, a technique with the capability of unveiling the key invariant manifolds that determine transport processes in nonlinear dynamical systems. This approach reveals with extraordinary detail the intricate geometry of the isomerization routes interconnecting the different potential wells, and provides us with valuable information to distinguish between initial conditions that undergo sequential and concerted isomerization.