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Maximum Ionization in Restricted and Unrestricted Hartree-Fock Theory

by 1,†, 2,*,† and 2,†
1
Department of Chemistry, School of Life Sciences, University of Sussex, Brighton BN1 9QJ, UK
2
Department of Mathematics, School of Mathematical and Physical Sciences, University of Sussex, Brighton BN1 9QH, UK
*
Author to whom correspondence should be addressed.
These authors contributed equally to this work.
Atoms 2021, 9(1), 13; https://doi.org/10.3390/atoms9010013
Received: 6 January 2021 / Revised: 23 January 2021 / Accepted: 27 January 2021 / Published: 5 February 2021
In this paper, we investigate the maximum number of electrons that can be bound to a system of nuclei modelled by Hartree-Fock theory. We consider both the Restricted and Unrestricted Hartree-Fock models. We are taking a non-existence approach (necessary but not sufficient), in other words we are finding an upper bound on the maximum number of electrons. In giving a detailed account of the proof of Lieb’s bound [Theorem 1, Phys. Rev. A 29 (1984), 3018] for the Hartree-Fock models we establish several new auxiliary results, furthermore we propose a condition that, if satisfied, will give an improved upper bound on the maximum number of electrons within the Restricted Hartree-Fock model. For two-electron atoms we show that the latter condition holds. View Full-Text
Keywords: ionization; anions; Hartree-Fock theory ionization; anions; Hartree-Fock theory
MDPI and ACS Style

Cox, H.; Melgaard, M.; Syrjanen, V.J.J. Maximum Ionization in Restricted and Unrestricted Hartree-Fock Theory. Atoms 2021, 9, 13. https://doi.org/10.3390/atoms9010013

AMA Style

Cox H, Melgaard M, Syrjanen VJJ. Maximum Ionization in Restricted and Unrestricted Hartree-Fock Theory. Atoms. 2021; 9(1):13. https://doi.org/10.3390/atoms9010013

Chicago/Turabian Style

Cox, Hazel, Michael Melgaard, and Ville J.J. Syrjanen 2021. "Maximum Ionization in Restricted and Unrestricted Hartree-Fock Theory" Atoms 9, no. 1: 13. https://doi.org/10.3390/atoms9010013

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