Theoretical studies of molecular ions. Ionization potentials of CN− and BO−

Abstract

The ¹Σ⁺→²Σ⁺ vertical ionization potentials of BO⁻ and CN⁻ and the ¹Σ⁺→²Π vertical ionization potential of CN⁻ are reported for several internuclear distances. The estimated adiabatic electron affinities of BO (2.79 eV) and CN (3.69 eV) are in good agreement with experimental determinations. The 5σ orbital electron density in CN⁻ and BO⁻ is analyzed and compared to that in N₂ and CO. Curve crossing behavior in the ²Σ⁺ and ²Π states of CN is discussed.