Theoretical studies of molecular ions. The ionization potential and electron affinity of BH

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Abstract
We have carried out a thorough study of the lowest energy 1Σ+ → 2Σ+ ionization potential and the 1Σ+ → 2Π electron affinity of BH at several internuclear distances within 0.5 a.u. of the equilibrium bond length. Potential energy curves and spectroscopic constants (Re, ωe) are computed for the ground state (2Σ+) of BH+ as well as for the 2Π diabatic state of BH−. Comparisons with experimental results on the 2Σ+ state of BH+ are reasonably encouraging. The electron density in BH (1Σ+) is compared to that in the isoelectronic negative ion BeH− (1Σ+) in an attempt to better understand the roles of electron repulsion and electron−nuclear attractions in the bonding in these two interesting species.