Theoretical Descriptions of Vibrational Dynamics in Liquids

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Ned Sibert of the University of Wisconsin is supported by the Theoretical and Computational Chemistry Program to investigate theoretically vibrational energy flow in polyatomic molecules in both gas and liquid phases, using combined classical and quantum techniques. The goal is to elucidate the mechanisms by which a system relaxes to equilibrium, by sorting classical from quantum effects using accurate treatments of molecular eigenstates and their interaction with their surroundings. Applications include solvent shifts in methanol, ethanol, and methyl halides, using Landau-Teller theory to consider energy flow.Comprehending nature at a molecular level has led to advances in catalysis, predictions of drug efficacy, and knowledge of atmospheric chemistry and combustion. The practical use of models, based on the forces between molecules, to improve on each of these advances requires a detailed understanding of molecular forces, which this research will provide.