Unrestricted hartree-fock method: Electron densities and magnetic form factors for spin polarized Ni++

R. E. Watson, Arthur J Freeman

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Abstract

The effect of relaxing the restrictions associated with the Hartree-Fock method are discussed with particular emphasis on that constraint which requires common radial behavior for wave functions with all quantum numbers except ms (spin direction) in common. Results of such a "spin polarized" Hartree-Fock self-consistent field calculation are reported for the Ni+2 ion and related to earlier calculations of Wood and Pratt, and Heine. Emphasis is placed on a consideration of the effects on the electron density and on x-ray and magnetic form factors. As is discussed, spin polarization of the 3d shell and the core results in an interesting effect on the magnetic form factor for this case. The calculation suggests that one would obtain a magnetic form factor which is measurably expanded (hence, a contracted charge distribution) in comparison with that appropriate for any single 3d electron. Also presented are results of calculations of several hyperfine parameters which are in rough agreement with experiment.

Original languageEnglish
Pages (from-to)1125-1134
Number of pages10
JournalPhysical Review
Volume120
Issue number4
DOIs
Publication statusPublished - 1960

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ASJC Scopus subject areas

  • Physics and Astronomy(all)

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