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Research Abstracts Online
January 2008 - March 2009

University of Minnesota Twin Cities
Institute of Technology
Department of Chemistry

PI: Doreen G. Leopold

Computational and Photoelectron Spectroscopic Studies of Bare Metal Clusters and Coordinatively Unsaturated Metal-Ligand Complexes

These researchers are performing DFT studies on gas-phase metal particles and metal-ligand complexes, which they also study experimentally using anion photoelectron spectroscopy. Since many of the systems under study have not previously been observed experimentally, these computational results can aid in the interpretation of the spectroscopic data and provide insight into additional properties such as equilibrium molecular structures, electronic state assignments, and spin multiplicities. This combination of spectroscopic and computational methods can also potentially provide useful benchmarks to aid in the further development by other researchers of more accurate and efficient computational methods. These studies can contribute to an improved understanding of the relationships between the structures of metal clusters and their chemical reactivities, an area of fundamental importance in the design of new metal catalysts and materials.

Work during this period using MSI resources has focused on the triatomic molecules of aluminum and chromium and on the molybdenum-containing diatomic molecules Mo2 and VMo, and their anions. Studies of their ground and excited electronic states help elucidate the nature of the multiple metal-metal bonding in these small main group and transition metal clusters. Upcoming work includes completing the studies of the latter molecules and investigating related metal clusters and metal-hydride systems.

Group Members

Sunil Baidar, Visiting Undergraduate Student
Beau Barker, Graduate Student
Stephen Richard Miller, Department of Chemistry, Gustavus Adolphus College, St. Peter, Minnesota
Matthew Theisen, Undergraduate Student