Transport and roaming on the Double van der Waals Potential Energy Surface

TL;DR

This study investigates transport phenomena and roaming trajectories on a double-well van der Waals potential surface, revealing phase space structures and boundaries using Lagrangian descriptors, with implications for open systems in chemical dynamics.

Contribution

It introduces a novel application of Lagrangian descriptors to identify phase space boundaries and roaming trajectories in a double-well van der Waals potential.

Findings

Roaming trajectories are observed as a new dynamical paradigm.

Boundaries between dynamical fates are stable and unstable manifolds.

Manifolds bifurcate with increasing energy, affecting transport.

Abstract

This paper explores the phase space structures characterising transport for a double-well van der Waals potential surface. Trajectories are classified as inter-well, intra-well, and escaping-from-a-well to define different dynamical fates. In particular, roaming trajectories, which are a new paradigm in chemical reaction dynamics, are observed. We apply the method of Lagrangian descriptors to uncover the boundaries between the fates. We find that the boundaries between different fates are the stable and unstable manifolds of the hyperbolic periodic orbits, which bifurcate when the energy increases. The methodology presented here applies to other open systems with a double-well potential.