Studies of Vibrationally and Rotationally Exited Polyatomic Molecules Using Almost Degenerate Perturbation Theory

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This project in the Theoretical and Computational Chemistry Program will investigate intramolecular redistribution of rotational and vibrational energy, a key component in many aspects of chemical dynamics. With the advent of the laser, these chemical events can now be experimentally scrutinized at the state-to-state level. The objective of this research is to develop theoretical methods to elucidate the mechanisms and pathways of this energy flow. The method of Almost Degenerate Perturbation Theory will be developed to allow investigation of energy regimes and densities of states hitherto unattainable by other methods. This will allow for determination of how the effects of multiple resonance interactions combined with increasing densities of states leads to the statistical like properties associated with reaction rate theories.