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Erschienen in:
2013 | OriginalPaper | Buchkapitel
Calculation of Atomic Structure
verfasst von : Jan C. A. Boeyens
Erschienen in: Electronic Structure and Number Theory
Verlag: Springer Berlin Heidelberg
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Abstract
The Thomas–Fermi and Hartree–Fock calculations of non-hydrogen atomic structure rely on complicated numerical computations without a simple visualizable physical model. A new approach, based on a spherical wave structure of the extranuclear electron density on atoms, self-similar to prominent astronomical structures, simplifies the problem by orders of magnitude. It yields a normalized density distribution which is indistinguishable from the TF function and produces radial distributions, equivalent to HF results. Extended to calculate atomic ionization radii, it yields more reliable values than SCF simulation of atomic compression. All empirical parameters used in the calculation are shown to be consistent with the spherical standing-wave model of atomic electron density.