Nonstatistical effects in the dissociation of ethyl radical: Finding order in chaos.
How does one identify order in complex dynamical systems? A Born-Oppenheimer molecular dynamics simulation of the dissociation of ethyl radical, C(2)H(5), produces an ensemble of classical trajectories which are decomposed in the time-frequency domain using wavelets. A time-dependent scalar metric, the normalized instantaneous orbital complexity, is constructed and shown to correlate not only to the more conventional Lyapunov exponents but also to the dissociation time for an individual trajectory. The analysis of the ensemble of trajectories confirms that the long-lived trajectories are associated with a low degree of ergodicity. While the analysis of molecular dissociation dynamics is the narrow focus of the present work, the method is more general for discovery and identification of ordered regimes within large sets of chaotic data.
Bach
Andreas
A
Laboratorium für Organische Chemie, ETH Zürich, CH-8093 Zürich, Switzerland.
Hostettler
Jonas M
JM
Chen
Peter
P