Abstract
In a previous work Sims and Hagstrom (2014 J. Chem. Phys. 140 224312) reported Hylleraas-configuration interaction (Hy-CI) method variational calculations for the neutral atom and positive ion ground states of the beryllium isoelectronic sequence. The Li− ion, nominally the first member of this series, has a decidedly different electronic structure. This paper reports the results of a large, comparable calculation for the Li− ground state to explore how well the Hy-CI method can represent the more diffuse L shell of Li− which is representative of the Be(2sns) excited states as well. The best non-relativistic energy obtained was −7.500 776 596 hartree, indicating that 10–20 nh accuracy is attainable in Hy-CI and that convergence of the double cusp is fast and that this correlation type can be accurately represented within the Hy-CI model.
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