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Journal of Electron Spectroscopy and Related Phenomena
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ΔSCF calculations of free atom-ion shifts

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Abstract

Nonrelativistic, numerical Hartree-Fock calculations have been performed for most of the common ions in the periodic table (excluding the actinides and lanthanides) with a view to obtaining atom-ion core-level shifts for use in analyzing photoelectron spectroscopic data. Ionization potentials (from ΔSCF calculations), core-level shifts and relaxation energies we tabulated for the cations of the metallic and semi-metallic elements, and for the anions of the halogens and chalcogens. © 1980.

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Journal of Electron Spectroscopy and Related Phenomena

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