Investigating intramolecular dynamics: Hierarchical analysis and the topography of energy flow

Methods for understanding the global nature of intramolecular dynamics are developed. A complete picture of the intramolecular dynamics is inferred from the detailed study of a small set of initially localized wave packets chosen from a much larger set. The smaller set is chosen based on a topographic map generated from the spectral decompositions of the wave packets in the larger set. The hierarchical decomposition of the wave packets in the smaller set is used to understand their often complicated dynamics. The combination of the topographic map and the hierarchical analysis, in conjunction with some other standard techniques, allows for a complete picture of the energy flow. (C) 1997 American Institute of Physics.