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  • 1
    Digitale Medien
    Digitale Medien
    A combined density functional and configuration interaction method (1988)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 34 (1988), S. 59-69 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Correlation energies are divided into two parts. One contribution is given by a configuration interaction calculation in the space of the natural orbitals with occupation numbers larger than an arbitrary threshold v. The remaining part is obtained from a v-dependent functional of the electronic density. Representative examples (for which the existing spin-density functionals fail) are (1) the correlation energies in the He and Be series and (2) the contribution of the correlation energy to the dissociation energy of the first-row dimers. It is shown that even for large values of v the errors remain on the order of 0.01 hartree.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560340811
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 2
    Digitale Medien
    Digitale Medien
    Atomic shell structure and electron numbers (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 875-882 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The electron localization function (ELF) was calculated for the atoms Li to Sr. The ELF maxima reveal the atomic shell structure for all these atoms. The shells are separated from each other by ELF minima. The integration of the electron density in a shell gives electron numbers. For the valence shell those are in good agreement with the ones expected from the Periodic Table of Elements. © 1996 John Wiley & Sons, Inc.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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    Artikel (Nationallizenzen)
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