An algorithm for computing phase space structures in chemical reaction dynamics using Voronoi tessellation (Q2077806)

The authors present a program for obtaining a qualitative picture of a chemical reaction system that goes beyond purely statistical methods. The key notion is that of a reactive island, applied here for a 2 degree-of-freedom Hamiltonian system of constant energy. The intersection of a Poincaré section with an invariant manifold forms a typical reactive island. The data generated by the points where trajectories pass through the Poincaré section constitute a plane Voronoi diagram and the tesselation by the nearest point labelling provides information on the pertinent reactive island. The computing times of performing an iteration step of an algorithm for trajectory calculation build up during the process which asks for measures of improvement. These are called boundary refining, Voronoi editing and frame adding. Boundary refining refers to the boundary of the Voronoi diagram. Voronoi editing decreases the number of points in the Voronoi diagram. Frame adding consists in adding points outside the Voronoi diagram to approximate the boundary from the outside. These measures, performed at each iteration step, allow for a decrease in computing time necessary for the whole process to be feasible.