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  • 1
    Electronic Resource
    Electronic Resource
    Statistical representation of atomic systems structure. II. classification of the representation; entropy dependence of the total energy for isoelectronic series (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 677-689 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The energies of the ground states of the mononuclear atomic systems, until now determined merely by approximate methods, turn out to exhibit some almost exact interdependencies. A simple statistical functional of the electronic structure (the “γ representation”) turns out to be decisive for the system energy. In this paper that interdependence is further traced for the N-electron systems in isoelectronic series (with constant N and varying Z). The resulting “combinatorial formula” reproduces the experimental data with the errors at least ten times smaller than those of the conventional Hartree-Fock approximation. The reason why there is such an exact formula for the ground-state energy remains to be clarified. The limiting behavior of our energy formula for large Z exhibits consistency with the Thomas-Fermi and the Z-1perturbation expansion models.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270605
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  • 2
    Electronic Resource
    Electronic Resource
    Statistical representation of atomic systems structure. I. Total binding energy as a function of the relative information contentWork supported by COFAA-IPN and UAM-Azcapotzalco, Mexico. (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 25 (1984), S. 755-766 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A nonorbital representation of the many-electron atomic systems is proposed. It is obtained by considering a certain equivalence class of mappings ƒ: ∊ → Π from the set ∊ of N electrons into the set Π of Z protons. Total binding energy of the systems (Z = 3,4,…, 18; Z - N = k = 0, 1,…, 8) arranged according to the Periodic Table criterion, turns out to be the linear function of ZIr, where Ir is an information functional related to our representation.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560250502
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    Paper (German National Licenses)
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