Abstract
Abstract The electronic structure and energetics of the X 2 Σ + ground state and several excited states of beryllium-monofluoride have been investigated by means of the MRD CI method using a GTO DZP AO basis set. The potential curves are characterized by avoided crossings between bound ionic and repulsive covalent configurations leading to double minimum potentials in case of the second and fourth excited states, B 2 Σ + and D 2 Π. Concerning the first-order spin-orbit splitting of the A 2 Π state, the choice of one-particle functions is found to be essential for a proper description of the highly ionic charge distribution. Using parent natural orbitals the calculated spin-orbit splitting A 0 21.2 cm −1 is in excellent agreement with experiment results.
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