Interactions in open-shell clusters

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Maria M. Szczesniak-Bryant and Grzegorz Chalasinski of Oakland University are supported by the Theoretical and Computational Chemistry Program to develop and implement methods for accurate treatment of open-shell systems. New methodological advances are extending symmetry adapted perturbation theory (SAPT) to the treatment of open-shell systems. Applications include hydration of the superoxide anion radical and long-range interaction potentials for cold matter chemistry. In collaboration with a group from the University of British Columbia, simulations are underway on dipolar atomic gases and polar molecules of interest in quantum information processing. One goal of the research is to determine the conditions for trapping and cooling of paramagnetic polar and paramagnetic molecules. This work is having a broader impact in helping to determine the conditions to achieve molecular Bose-Einstein condensates and trapping of molecules for quantum computation. Additional broader impacts are resulting from the extensive work of the PIs with undergraduates at Oakland, and in continuing an international collaboration between Oakland and the University of Warsaw.