Classical and Semiclassical Mechanics of Molecules

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The proposed research is concerned with classical and semiclassical theories of molecular bound states and intramolecular dynamics. Many new experimental techniques are now able to probe the properties of highly excited molecular vibrational and vibration-rotation states in unprecedented detail, and the interpretation of such experiments poses severe challeges for theory. The present work aims to address these theoretical problems via unified treatment of the spectroscopy and dynamics of highly excited states. Practical and efficient methods for semiclassical quantization of multidimensional systems are to be developed, and these and other methods will be applied to studying the statics and dynamics of small molecules of current experimental interest. The significance of this basic research in Theoretical and Computational Chemistry lies in its contribution to a detailed understanding of the way in which energy flows within a molecule and the consequences of these details for knowing which bonds will break in a chemical reaction.