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Ian Lane

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  1. Title: Ab initio potentials of F + Li-2 accessible at ultracold temperatures

    Author(s): Wright K.W.A., Lane I.

    Physical Review A, 82, pp. 032715- (2010)

    doi: 10.1103/PhysRevA.82.032715

    Ab initio calculations for the strongly exoergic Li2+F harpoon reaction are presented using density-functional theory, complete active space self-consistent field, and multireference configuration interaction methods to argue that this reaction would be an ideal candidate for investigation with ultracold molecules. The lowest six states are calculated with the aug-correlation-consistent polarized valence triple-zeta basis set and at least two can be accessed by a ground rovibronic Li2 molecule with zero collision energy at all reaction geometries. The large reactive cross section (characteristic of harpoon reactions) and chemiluminescent products are additional attractive features of these reactions.