Theoretical studies of molecular ions: BeH−

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Abstract
In this paper we present the results of our theoretical work on BeH− in which we have used the equations−of−motion method to obtain the 1Σ+ → 2Σ+ vertical ionization energies of BeH− at several internuclear distances. Calculated potential energy curves, equilibrium internuclear distances, and spectroscopic constants are presented for BeH− and BeH. From the ion and neutral potential energy curves we are able to calculate a thermodynamic ionization energy and a dissociation energy for BeH− as well. We also report an interesting correlation between our equations−of−motion results and the Koopmans’ theorem estimate of ionization energies. The effects of basis set optimization on our BeH− calculations are discussed.