Sternheimer Quadrupole Factors in Ferric Compounds

Evgeny Z. Liverts, A. K. Zhetbaev

1982

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DOI 10.1002/pssb.2221110207
Data confidence 70 medium
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Abstract

Abstract Expressions for the quadrupole shielding (antishielding) factors corresponding to various types of electronic charge distributions in a solid complex are obtained by means of Sternheimer's perturbation‐numerical method generalized for the two‐centre case. According to the formulae obtained Sternheimer quadrupole factors in isostructural CuFeO2 and α‐NaFeO2 compounds are calculated which differ significantly from those used earlier. The importance of considering the exchange effects which give rise to anomalous shielding effects for some electronic charge distributions is revealed.