Perturbative calculation of the Sternheimer anti-shielding factor with Hartree-Fock atomic orbitals

2012/04/19 by E. Diaz Suarez, Suarez, E. Diaz, Carlos M. Cruz Inclán +3
Chemistry · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #FOS: Physical sciences #Inorganic Chemistry and Materials #Magnetism in coordination complexes #Materials Science (cond-mat.mtrl-sci)

paper · pdf · doi:10.48550/arxiv.1204.4382

openalex publication_date 2012/04/19 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28

Abstract

We report a calculation of the Sternheimer anti-shielding factor, γ, by means of first order perturbation theory. In quality of basis functions, we use Hartree-Fock electronic orbitals, expanded on hydrogenic atomic states. The computed γ(r) for Fe³⁺ and Cu¹⁺ inner electronic cores are reported and compared with literature values, obtained from alternative methodologies.

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