Classical Mechanics and Stabilization Type Methods to Extract Molecular Motions from Experimental Measurements and/or Large Scale Quantum Theoretical Calculations

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The Theoretical and Computational Chemistry Program of the Chemistry Division is supporting work by Professor Taylor on the chaotic behavior of the energy levels of molecules in highly excited vibrational states and in intermediate resonant transition state complexes. Such energy levels are governed by local dynamic adiabatic potentials whose existence is not evident in the static molecular potentials and hypersurfaces. These potentials and motions are related to phase space structures as periodic orbits and reduced dimension tori. Professor Taylor is using a classical method of analysis which yields approximations to the desired dynamic potentials and to the motions. The research is intended to demonstrate that the method is capable of providing a physical interpretation of experimental and computational studies on intramolecular vibrational relaxation and on the spectra of larger molecules. %%% When molecules are highly excited by absorption of electro- magnetic energy or by chemical reaction, they populate very complex vibrational energy states that are not predictable by the patterns found for their lower energy vibrational states. Experimental and computational methods can provide data, but Professor Taylor is seeking a relatively simple, classical method of analysis of the results that will yield qualitative insight into the dynamics of the systems.