Low-Lying Valence Levels of BN and C2. The Ground State of BN

Abstract

Some low-lying valence levels of BN and C2 are calculated by the LCAO MO SCF method. Variational calculations are performed on three different configurations for BN and two for C2. Term values are obtained from the minima of the computed potential curves together with estimates of pair correlation energy differences between the various configurations. The results obtained for C2 are in reasonably good agreement (error∼0.2 eV) with experiment. For BN the calculations indicate a 3Π ground state with low-lying 3Σ+, 1Σ+, and 1Π states.