Electronic Polarizabilities and Sternheimer Shielding Factors

R. E. Watson, Arthur J Freeman

Research output: Contribution to journalArticle

30 Citations (Scopus)

Abstract

A new method is developed for determining the distortions (polarizabilities) induced in electronic distributions by valence electrons and/or crystalline fields and their effect (expressed as Sternheimer shielding factors) on magnetic and electric hyperfine interactions. For illustrative purposes emphasis is placed in this paper on the calculation of Sternheimer antishielding factors (). Working within the framework of the Hartree-Fock self-consistent field formalism, it is shown that the 'angular' excitations are gotten by relaxing the usual restriction that the spatial part of the one-electron functions be separable into a radial function times an angular function; relaxing the restriction that electrons of the same shell but differing in magnetic quantum number (ml) have the same radial function yields the 'radial' excitations. To illustrate the method, calculations are reported for several spherical ions (Cl- and Cu+) in an external field, but the scheme is also applicable to the problem of induced electric quadrupole (and magnetic dipole and higher multipole) distortions of an ion by its own aspherical charge distribution. The problems of orthogonality, exchange, and self-consistency, which have complicated applications of the perturbation method are easily resolved by this approach. Further, since a self-consistent field procedure is followed, the distortions induced in the inner closed shells by the distorted outer shells are included in a natural way and by comparison with the results of the perturbation-variation method (which does not take these into consideration) these additional effects are shown to be significant.

Original languageEnglish
Pages (from-to)250-255
Number of pages6
JournalPhysical Review
Volume131
Issue number1
DOIs
Publication statusPublished - 1963

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shielding
self consistent fields
constrictions
electronics
perturbation
calculus of variations
electrons
time functions
orthogonality
magnetic dipoles
charge distribution
multipoles
quantum numbers
excitation
ions
quadrupoles
formalism
valence
interactions

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Electronic Polarizabilities and Sternheimer Shielding Factors. / Watson, R. E.; Freeman, Arthur J.

In: Physical Review, Vol. 131, No. 1, 1963, p. 250-255.

Research output: Contribution to journalArticle

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