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

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 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.

Keywords

• electron–electron interaction
• all-electron potential
• electronic structure theory
• nuclear screening parameter
• Schrödinger equation
• multipole expansion