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Near-exact non-relativistic ionization energies for many-electron atoms

Electron–electron interactions and correlations form the basis of difficulties encountered in the theoretical solution of problems dealing with multi-electron systems. Accurate treatment of the electron–electron problem is likely to unravel some nice physical properties of matter embedded in the int...

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Autor principal: Jobunga, E. O.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8941401/
https://www.ncbi.nlm.nih.gov/pubmed/35345433
http://dx.doi.org/10.1098/rsos.211779
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author Jobunga, E. O.
author_facet Jobunga, E. O.
author_sort Jobunga, E. O.
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description Electron–electron interactions and correlations form the basis of difficulties encountered in the theoretical solution of problems dealing with multi-electron systems. Accurate treatment of the electron–electron problem is likely to unravel some nice physical properties of matter embedded in the interaction. In an effort to tackle this many-body problem, a symmetry-dependent all-electron potential generalized for an n-electron atom is suggested in this study. The symmetry dependence in the proposed potential hinges on an empirically determined angular momentum-dependent partitioning fraction for the electron–electron interaction. With the potential, all atoms are treated in the same way regardless of whether they are open or closed shell using their system specific information. The non-relativistic ground-state ionization potentials for atoms with up to 103 electrons generated using the all-electron potential are in reasonable agreement with the existing experimental and theoretical data. The effects of higher-order non-relativistic interactions as well as the finite nuclear mass of the atoms are also analysed.
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spelling pubmed-89414012022-03-27 Near-exact non-relativistic ionization energies for many-electron atoms Jobunga, E. O. R Soc Open Sci Physics and Biophysics Electron–electron interactions and correlations form the basis of difficulties encountered in the theoretical solution of problems dealing with multi-electron systems. Accurate treatment of the electron–electron problem is likely to unravel some nice physical properties of matter embedded in the interaction. In an effort to tackle this many-body problem, a symmetry-dependent all-electron potential generalized for an n-electron atom is suggested in this study. The symmetry dependence in the proposed potential hinges on an empirically determined angular momentum-dependent partitioning fraction for the electron–electron interaction. With the potential, all atoms are treated in the same way regardless of whether they are open or closed shell using their system specific information. The non-relativistic ground-state ionization potentials for atoms with up to 103 electrons generated using the all-electron potential are in reasonable agreement with the existing experimental and theoretical data. The effects of higher-order non-relativistic interactions as well as the finite nuclear mass of the atoms are also analysed. The Royal Society 2022-03-23 /pmc/articles/PMC8941401/ /pubmed/35345433 http://dx.doi.org/10.1098/rsos.211779 Text en © 2022 The Authors. https://creativecommons.org/licenses/by/4.0/Published by the Royal Society under the terms of the Creative Commons Attribution License http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) , which permits unrestricted use, provided the original author and source are credited.
spellingShingle Physics and Biophysics
Jobunga, E. O.
Near-exact non-relativistic ionization energies for many-electron atoms
title Near-exact non-relativistic ionization energies for many-electron atoms
title_full Near-exact non-relativistic ionization energies for many-electron atoms
title_fullStr Near-exact non-relativistic ionization energies for many-electron atoms
title_full_unstemmed Near-exact non-relativistic ionization energies for many-electron atoms
title_short Near-exact non-relativistic ionization energies for many-electron atoms
title_sort near-exact non-relativistic ionization energies for many-electron atoms
topic Physics and Biophysics
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8941401/
https://www.ncbi.nlm.nih.gov/pubmed/35345433
http://dx.doi.org/10.1098/rsos.211779
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