MODELS OF INTRAMOLECULAR ENERGY REDISTRIBUTION SPANNING DETERMINISTICAND STATISTICAL APPROACHES - COMPARISON WITH EXPERIMENT

We discuss some of our computational tools, conceptual models and new results for molecular vibrational energy redistribution (IVR). Computa tion of molecular spectra and dynamics at high energies requires an ef ficient representation of the Hamiltonian, as well as efficient method s to diagonalize matrices or propagate wavefunctions. Here, we discuss potential factorization, symplectic propagation, and the MFD theorem. These techniques can be applied to both deterministic and statistical models of energy flow, and two closely related models - one from each category - will be discussed. We compare the computed spectra, and sp ectral statistics such as the dilution factor, to time-resolved and ul tra-high resolution experimental data.