The time evolution of the trajectories after the selectivity in a symmetric potential energy surface with a post-transition-state bifurcation

TL;DR

This paper investigates how trajectories evolve over time after selectivity in a symmetric potential energy surface with bifurcation, using periodic orbit dividing surfaces to understand their long-term behavior across different energies.

Contribution

It introduces a method to analyze the time evolution of trajectories post-selectivity in symmetric bifurcating potential energy surfaces using periodic orbit dividing surfaces.

Findings

Trajectories exhibit distinct long-term behaviors depending on energy levels.

The study reveals mechanisms governing transport and bifurcation in symmetric systems.

Trajectory destinies are characterized after initial visits to wells across various energies.

Abstract

Selectivity is an important phenomenon in chemical reaction dynamics. This can be quantified by the branching ratio of the trajectories that visit one or the other wells to the total number of trajectories in a system with a potential with two sequential index-1 saddles and two wells (top well and bottom well). In our case, the branching ratio is 1:1 because of the symmetry of our potential energy surface. The mechanisms of transport and the behavior of the trajectories in this kind of systems have been studied recently. In this paper we study the time evolution after the selectivity as energy varies using periodic orbit dividing surfaces. We investigate what happens after the first visit of a trajectory to the region of the top or the bottom well for different values of energy. We answer the natural question, what is the destiny of these trajectories?