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arXiv · 1712.06286

Near-Exact Non-relativistic Ionisation Energies for Many-Electron Atoms

E. O. Jobunga
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Abstract

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 generalised 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 groundstate ionisation 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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E. O. Jobunga. 2021-11-04. Near-Exact Non-relativistic Ionisation Energies for Many-Electron Atoms. https://doi.org/10.1098/rsos.211779

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