论文标题
使用拉格朗日描述符在势能表面上探索势能表面上的异构化动力学
Exploring Isomerization Dynamics on a Potential Energy Surface with an Index-2 Saddle using Lagrangian Descriptors
论文作者
论文摘要
在本文中，我们探讨了具有四个井和一个Index-2鞍座的势能表面上管理异构化动力学的相位空间结构。对于此模型，我们分析了将系统的自由度耦合并破坏问题的对称性的影响，这对表征反应的相位空间结构的几何模板具有。为了实现这一目标，我们应用了拉格朗日描述符的方法，该技术具有揭示确定非线性动力学系统传输过程的关键不变流形的能力。这种方法揭示了非凡的详细信息，即互连不同潜在井的异构化路线的复杂几何形状，并为我们提供有价值的信息，以区分经历顺序和协调异构化的初始条件。
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.
