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Research Abstracts Online
January - December 2011

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University of Minnesota Twin Cities
College of Science and Engineering
Department of Chemistry

PI: Doreen G. Leopold

Metal Cluster Structures and Reactivities: Computational Elucidation of Anion Photoelectron Spectra

This group studies small metal clusters in the gas phase using a combination of experimental and computational techniques, including anion photoelectron spectroscopy, flow tube ion-molecule reactivity studies, and density functional calculations. Computational predictions of the molecular structures, vibrational frequencies, and electronic state energies of the neutral and negatively charged clusters, performed using MSI resources, help to elucidate the spectroscopic data and aid in spectral assignments. The calculations can also provide information about properties not directly measurable in our experiments, such as geometries and spin multiplicities. These studies can also provide useful benchmarks to aid in the further development, by other researchers, of improved theoretical methods with which to treat these computationally challenging systems. Current work by this group includes investigations of the reactivities of early transition metals with simple hydrocarbons, and the resulting organometallic product anions. These results can potentially contribute to our understanding of the relationships between the electronic and molecular structures of gas phase metal clusters and their chemical reactivities.

Group Members

Beau Barker, Department of Chemistry, Emory University, Atlanta, Georgia
Stephen R. Miller, Department of Chemistry, Gustavus Adolphus College, St. Peter, Minnesota