Abstract
Within the frames of semiclassical approach, intra-atomic electric field potentials are parameterized in form of radial step-like functions. Corresponding parameters for 80 chemical elements are tabulated by fitting of the semiclassical energy levels of atomic electrons to their first principle values. In substance binding energy and electronic structure calculations, superposition of the semiclassically parameterized constituent-atomic potentials can serve as a good initial approximation of its inner potential: the estimated errors of the determined structural and energy parameters make up a few percent.
Highlights
Because the electron mass is negligible in comparison with masses of atomic nuclei, substances, i.e. atoms and polyatomic bound systems – molecules or condensed matters – can be considered as one-electron systems in almost stationary self-consistent electric field generated by nuclei fixed at their equilibrium positions and spaceaveraged electron charge density
In substance binding energy and electronic structure calculations, superposition of the semiclassically parameterized constituent-atomic potentials can serve as a good initial approximation of its inner potential: the estimated errors of the determined structural and energy parameters make up a few percent
Numerically reflected in presented tables, vividly show that an effective method of parameterization of the intra-atomic electric field can by based on semiclassical approach
Summary
Because the electron mass is negligible in comparison with masses of atomic nuclei, substances, i.e. atoms and polyatomic bound systems – molecules or condensed matters – can be considered as one-electron systems in almost stationary self-consistent electric field generated by nuclei fixed at their equilibrium positions and spaceaveraged electron charge density. Recently, with that end in view we have proposed piece-wise analytical and, in particular, steplike radial atomic potentials obtained within initial quasiclassical, i.e., semiclassical approximation They have been successfully used in binding energy and electronic structure calculations carried out for some polyatomic systems like the sodium diatomic molecule and crystals [1], boron-containing diatomic molecules [2,3], and mainly for boron nitride molecular, crystalline, and nanostructures [3,4,5,6,7,8,9,10,11,12,13,14,15,16]. Tentials are estimated for energy and expansion parameters of a material
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