K. WRIGHT AND I. C. LANE, School of Chemistry and Chemical Engineering, Queen's University of Belfast, Belfast, BT9 5AG.
A new set of potential energy surfaces have been calculated for the classic harpoon reaction Li2 + F to model s-wave reactive scattering at ultracold temperatures. This reaction type has a number of advantages for the experimental study of ultracold reactions namely 1) a large reaction cross-section, 2) the absence of significant barriers to reaction and 3) the ability to create quantum state selected Li2 molecules by magnetic resonances in ultracold traps. In addition, the molecular product LiF has a very strong permanent dipole and is consequently a possible candidate for a molecular qubit. Multi-reference ab-initio calculations are shown to correctly describe the interaction between ionic and covalent surfaces, and the validity of the simple harpoon model is explored.