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Research Abstracts Online
January 2010 - March 2011

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

PI: Doreen G. Leopold

Anion Photoelectron Spectroscopic and Computational Studies of the Structures and Reactivities of Gas Phase Metal Clusters

The Leopold group uses anion photoelectron spectroscopy, flow tube ion-molecule chemistry, and density functional theory to study bare and partially ligated small metal clusters in the gas phase. Since many of the systems that they study have not previously been spectroscopically characterized, computational predictions, performed using MSI resources, can be very helpful in interpreting the experimental data. These calculations can also provide information about properties not directly measurable in these experiments, such as equilibrium molecular geometries and electronic state spin multiplicities. These studies can also potentially provide useful benchmarks to aid in the further development, by other researchers, of improved theoretical methods with which to treat these computationally challenging systems. The group’s computational work during this period has focused on the ground and excited states of ligand-free, multiply bonded metal dimers and trimers incorporating early transition metals. In current work, they are investigating the reactivities of early transition metals with simple hydrocarbons, and the resulting organometallic products. These studies can potentially contribute to the understanding of the relationships between the chemical reactivities of metal clusters and their electronic and molecular structures.

Group Members

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