About cookies on this site Our websites require some cookies to function properly (required). In addition, other cookies may be used with your consent to analyze site usage, improve the user experience and for advertising. For more information, please review your options. By visiting our website, you agree to our processing of information as described in IBM’sprivacy statement. To provide a smooth navigation, your cookie preferences will be shared across the IBM web domains listed here.
Paper
ΔSCF calculations of free atom-ion shifts
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.