Theoretical Study of Molecular Ions and Clusters

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In this project in the Theoretical and Computational Physical Chemistry Program of the Chemistry Division, Prof. Jordan will study the electronic structure of neutral and charged atomic clusters to determine lifetimes and energies of their ions. A stabilization/analytic continuation method will be applied to determine the energies and lifetimes of several classes of cluster ions. Systems considered will include negative ions of alkali halide, carbon dioxide, nitrous oxide, dioxygen, hydrogen cyanide, and acetonitrile clusters. Studies will also be made of polymagnesium positive ion clusters and polyaluminum negative ion clusters, including those which are unstable toward electron ejection.