THE THEORETICAL DETERMINATION OF THE $Li_{2} B^{1}\Pi_{u}$ POTENTIAL ENERGY CURVE

Abstract

The $Li_{2} B^{1}\Pi_{u}$ potential energy has been calculated with a multi-configuration SCF (MCSCF) wavefunction. Several different types of wave-functions and basis sets have been examined and their accuracy determined. The most accurate wavefunction used predicts a binding energy of 0.3015 eV (84\% of the experimental value of 0.362 eV) and a potential hump of 0.0724 eV with its maximum in the vicinity of 10.6 bohr. It is argued that the theoretical value of the hump is an upper bound to the experimental value. This work was supported in part by the National Science Foundation.