Calculation of atomic structure
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Springer
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.
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Keywords
Atomic wave model, Electron density, Golden-spiral optimization, Ionization radius, Self-similarity
Sustainable Development Goals
Citation
Boeyens, JCA 2013, 'Calculation of atomic structure', Structure and Bonding, vol. 148, pp. 71-91.