Atomic Central-Field Models for Open Shells with Application to Transition Metals
- 1 September 1972
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review A
- Vol. 6 (3), 889-898
- https://doi.org/10.1103/physreva.6.889
Abstract
Ensemble averages are used to define energy functionals for open-shell atoms. Orbital equations and effective potentials for a Hartree-Fock procedure are derived and compared to the hyper-Hartree-Fock method. Total energies and orbitals have been calculated for the atoms Cr, Fe, Co, and Ni. Effective interaction parameters for valence-shell electrons are defined and evaluated.Keywords
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