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.