RUI: Quantum mechanical studies of hydrogen atoms and molecules in various environments

This award is funded under the American Recovery and Reinvestment Act of 2009 (Public Law 111-5).

This RUI project involves several topics, including (1) single and double excitation, ionization, and electron transfer reactions in collisions between hydrogen atoms, (2) the collisional dissociation of hydrogen molecules, and (3) interactions of hydrogen molecules with clusters. Existing calculation schemes for collisions will be enhanced by the addition of hyperfine, non-adiabatic, and frame-transformation coupling terms; the research is appropriate for students and will provide basic atomic data for use in 'cold collisions' investigations. Calculation of energetic collisions of H2 near the dissociation limit is enabling for the interpretation of astrophysical data. Calculation of the interaction of H2 with metal clusters is relevant to the active current experiments on the effects of cluster size and geometry on chemical reactivity.

The proposed research is of relevance for the very active field of cold collision studies and for astrophysics. It may help provide more accurate basic atomic and molecular collision data. The molecule cluster calculations may help in the analysis of surface catalytic reactions. They are thus of relevance beyond the AMO community.

The PI's affiliation at an undergraduate institution explains the rather broad range of topics in this proposal. Many undergraduate students have been successfully involved in these beginning research projects.