A b initio calculations at the self-consistent-field (SCF), singles plus doubles configuration-interaction (SDCI), and coupled pair functional (CPF) level are reported for the dipole moments, μe, and dipole derivatives, (∂μ/∂r)re, of the X 2Σ+ ground states of BeF, BeCl, MgF, MgCl, CaF, CaCl, and SrF. For comparison, analogous calculations are performed for the X 1Σ+ state of KCl. The CPF results are found to be in remarkably better agreement with experiment than are the SCF and SDCI results. Apparently higher excitations are required to properly describe the radial extent along the bond axis of the remaining valence electron on the alkaline-earth metal.
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Langhoff et al. (1986) studied this question.
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