Photoinduced Reaction Dynamics in Weakly Bound Complexes

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Anne McCoy of the Ohio State University is supported by the Theoretical and Computational Chemistry Program to investigate photoinitiated processes in weakly bound clusters theoretically. The following three categories of processes will be examined: (1) ultraviolet photodissociation of binary complexes in which the dissociation induces a bimolecular reaction, (2) reaction dynamics photoinduced in complexes by vibrationally exciting one of the cluster molecules, and (3) cluster size effects on transition state dynamics of IHI clustered with argon atoms and the photodissociation of water clusters with argon atoms. Studies of photoinitiated processes in clusters pose serious challenges theoretically and computationally. A significant component of this research will involve developing approximate approaches that will enable treatments of at least some of the degrees of freedom classically in the dynamics studies, as well as investigating hybrid quantum/classical methods for propagating the dynamics. Clusters of molecules provide a laboratory through which interactions between molecules can be examined both experimentally and theoretically. Clusters cannot be considered simply as the sum of their constituent molecules, as the cluster environment generally changes chemical reactions of the complexed molecules. This research will explore theoretically cluster chemical reactions, many of which can be compared to related experimental results of current interest.