J P Perdew et al 1981 J. Phys. B: At. Mol. Phys. 14 L233 doi:10.1088/0022-3700/14/7/001
J P Perdew, J H Rose and H B Shore
Show affiliationsThe authors consider the application of ab initio single-configuration orbital theories to predict the existence and energies of autodetaching states or resonances in atoms and molecules. Numerical results are given for the (ns)2 resonances in H- and He. In some cases (e.g. He) the conventional orbital theories (either Hartree-Fock or the local spin density approximation for exchange and correlation) give useful results, but the important autodetaching states of negative ions are usefully described only by the new self-interaction-corrected (SIC) version of the local spin density approximation. The authors also discuss how a (1s)2 resonance appears and then disappears in a two-electron ion as the nuclear charge Z is reduced below 1. The SIC calculation for this system displays an analogue to the 'bound state in the continuum' which Stillinger (1966) found for Z approximately=0.9.
31.15.E- Density-functional theory
Issue 7 (14 April 1981)
J P Perdew et al 1981 J. Phys. B: At. Mol. Phys. 14 L233
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