Local interpretation of chaotic dynamics in a many-body classical Hamiltonian system (Ar₃)

The Kolmogorov entropy of a model Ar₃ cluster converges smoothly to its limiting value when averages are taken over increasingly long segments of a molecular dynamics trajectory. The authors exploit this convergence and the analytical relation between the local Kolmogorov function and the potential energy surface to obtain a detailed understanding of the classical dynamics of Ar₃. In particular, they are able to explain why the Kolmogorov entropy increases steadily with the total energy and then reaches a plateau. Several generalizations regarding more complex molecular systems are inferred.