Models of intramolecular energy redistribution spanning deterministic and statistical approaches: Comparison with experiment

Robert Bigwood, Martin Gruebele

Research output: Contribution to journalArticlepeer-review

Abstract

We discuss some of our computational tools, conceptual models and new results for molecular vibrational energy redistribution (IVR). Computation of molecular spectra and dynamics at high energies requires an efficient representation of the Hamiltonian, as well as efficient methods 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 spectral statistics such as the dilution factor, to time-resolved and ultra-high resolution experimental data.

Original languageEnglish (US)
Pages (from-to)637-661
Number of pages25
JournalACH - Models in Chemistry
Volume134
Issue number5
StatePublished - 1997

ASJC Scopus subject areas

  • Chemistry(all)

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