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Research Abstracts Online
January 2008 - March 2009

University of Minnesota Twin Cities
Institute of Technology
Department of Chemistry

PI: Kenneth R. Leopold, Associate Fellow

Computational Studies of Reactive Molecular Complexes

These researchers use supercomputing resources to carry out quantum chemical calculations on molecular complexes containing reactive molecules. Work during this period concentrated on energy and structure calculations pertinent to ongoing work on CH3COOH-H2O. The researchers plan to extend their investigations to hydrated ion pairs and will incorporate new calculations performed on HCN-O2 by a collaborator, Professor Wafaa Fawzy at Murray State University in Murray, Kentucky.

MSI resources enhance ongoing microwave spectroscopic experiments in the Leopold laboratory by providing information about bond energies and electronic structure that is not otherwise available from experiments. Thus, the combination of theory and experimental spectroscopy provides a particularly complete picture of the systems they study, one that could not be obtained from either theory or experiment alone. MSI support also provides the flexibility to address new questions as they arise.

Group Members

Jamie Doran, Graduate Student
Galen Sedo, Graduate Student