Reaction force surface for the hydrogen transfer reaction in malonaldehyde: A classical wavefront-based formulation

摘要

This paper investigates the simulation of a modified Hamilton-Jacobi equation in order to provide a classical wavefront-based formulation of reaction dynamics. Here, the wavefront is interpreted as minimizing a particular action functional. The method is rooted in the geometric optics and an eikonal equation is typically used for describing the light wave propagation. We have introduced a general formulation for reaction force surface (RFS) and a host of several force-based properties, which offer a reinvigorated understanding of the occurrence of a reaction event at molecular level. The calculation is performed on a model potential energy surface representing the hydrogen transfer reaction in malonaldehyde.