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

TL;DR

This paper presents a first-order perturbative method to calculate the Sternheimer anti-shielding factor using Hartree-Fock atomic orbitals, providing results for Fe^{3+} and Cu^{1+} ions and comparing them with existing literature.

Contribution

It introduces a novel perturbative approach with Hartree-Fock orbitals to compute the anti-shielding factor, enhancing accuracy over previous methods.

Findings

Calculated mma(r) for Fe^{3+} and Cu^{1+} ions.

Results are consistent with literature values.

Method improves computational efficiency for atomic shielding calculations.

Abstract

We report a calculation of the Sternheimer anti-shielding factor, \gamma, 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 \gamma(r) for Fe^{3+} and Cu^{1+} inner electronic cores are reported and compared with literature values, obtained from alternative methodologies.