Physical Review B

Configuration mixing in the 3s-hole state of transition-metal ions

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Results of configuration-interaction calculations for transition-metal ions and for neutral Co and Ni atoms are used to interpret 3s-photoelectron spectra of transition-metal salts. Only internal configuration with electrons in the 3s, 3p, and 3d orbitals are included for the ions. For the neutral atoms the 4s orbitals are also considered in the internal set. An N-electron basis consisting of LS-projected determinants is used with a numerical Hartree-Fock orbital basis, obtained from a statistical self-consistent-field (SCF) potential including full exchange. Different sets of occupation numbers have been used to determine the SCF potentials, following ideas of Linderberg and hrn. Both observed 3s splittings and relative intensities, where available, are adequately estimated by the calculations. Comparisons are also made to much more ambitious calculations, which are available, in some cases, and good agreement is found. © 1975 The American Physical Society.


01 Jun 1975


Physical Review B