Theoretical Studies of Intramolecular Dynamics and Energy Redistribution

Gregory Alan Voth
By virtue of various theoretical techniques, the fundamental mechanisms responsible for intramolecular vibrational energy redistribution (IVR) in isolated molecules are studied in this thesis. One such mechanism, the nonlinear resonance, is examined in some detail for several systems. In particular, nonlinear stretch-bend resonances in a series of isotopically substituted methanes are predicted to have a large effect on the spectral properties of those molecules. By using a semiclassical analysis, the general properties of stretch-bend interactions...
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