A configuration interaction calculation of the potential energy surface of Li3

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Abstract
Large-scale configuration interaction calculations of the potential energy surface of Li3 are described. The major prediction which emerges is that triangular configurations are more stable than linear ones, with the 2B2 and 2A1 states having different equilibrium geometries but essentially the same energies. It is found that the most stable linear configuration is symmetric, unlike the prediction of restricted Hartree-Fock calculations. A fit of our calculated surface to a semi-empirical LEPS function is presented.