9418243 Gronert This award will support the travel expenses for Dr. Scott Gronert and a student research associate to enable them to spend a month conducting cooperative research with Professor Leo Radom and his research group at the Research School of Chemistry, the Australian National University, in Canberra. The collaborative work will focus on the use of the density functional theory as applied to various reaction systems and in particular reaction pathways for proton transfer and radical addition reactions in the gas phase. In recent years, density functional theory (DFT) has emerged as a very promising methodology that has been extensively tested for very small molecular systems, but not for larger molecular systems or for the proposed proton transfer and radical reactions. The combined resources of the American and Australian groups are required to complete the project. The opportunity to work with the Radom group will allow for a valuable exchange of ideas and methodologies. During the visit by the Americans to Canberra, data will be exchanged, computational approaches will be tested extensively, and decisions will be made as to the best DFT methods for completing the studies. The collaboration will provide an excellent educational experience for the student research associate and will expose the American investigators to valuable new techniques in theoretical chemistry.
