TY - JOUR
T1 - Models of intramolecular energy redistribution spanning deterministic and statistical approaches
T2 - Comparison with experiment
AU - Bigwood, Robert
AU - Gruebele, Martin
PY - 1997
Y1 - 1997
N2 - 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.
AB - 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.
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M3 - Article
AN - SCOPUS:33749272980
VL - 134
SP - 637
EP - 661
JO - ACH - Models in Chemistry
JF - ACH - Models in Chemistry
SN - 1217-8969
IS - 5
ER -