Topography and Dynamics of Multidimensional Interatomic Potential Surfaces

Abstract

A statistically based characterization of the topography of a multidimensional potential surface classifies not only local minima and saddles but entire basins containing many minima, and divides separating basins and monotonic sequences of local minima within each basin. The data fold readily into the formalisms of chemical kinetic isomerization theory and master equations to provide a connection between that topography and the dynamics on the surface. This analysis permits an interpretation of the glass-forming or “focusing” character of the surface. The method is illustrated with a model system derived from the 19-atom Lennard-Jones cluster.