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

Abstract

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.

arXiv comment37 pages, 18 Figures (Submitted)

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• Lagrangian Descriptors and the Action Integral of Classical Mechanics
• Classical and quantum dynamical manifestations of index-2 saddles: concerted versus sequential reaction mechanisms
• Influence of low frequency modes on dynamical concertedness in double proton transfer dynamics
• Bifurcation Study on a Degenerate Double van der Waals Cirque Potential Energy Surface using Lagrangian Descriptors
• Building transport models from baroclinic wave experimental data
• Using Lagrangian descriptors to calculate the Maslov index of periodic orbits
• Transport and roaming on the Double van der Waals Potential Energy Surface
• Transition criteria and phase space structures in a three degree of freedom system with dissipation
• Revealing the phase space structure of Hamiltonian systems using the action