Atomic/Molecular Species Coupled to Solids and Rare Gas Clusters

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In this project in the Theoretical and Computational program of the Chemistry Division, Professor George will study the manner in which molecules adhere to, interact with, and move around on solids or molecular clusters. Theoretical studies will be performed on atoms and molecules coupled to a host matrix (either a solid or a cluster). A formal theory will be developed to describe the dynamics of molecular exciplexes coupled to elementary excitations of a solid matrix. This theory will incorporate electron-phonon interactions and the effects of spontaneous emission between phonon-shifted electronic states. A semi-empirical approach, the DIIS method, will be used to study the structure of neutral and positively charged rare gas clusters containing hydrogen and/or halogen species. Special attention will be given to the case of argon clusters.