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  • 1985-1989  (3)
  • 36.40  (2)
  • First-row hydrides  (1)
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Schlagwörter
  • 1
    Digitale Medien
    Digitale Medien
    An application of correlation energy density functionals to atoms and molecules (1986)
    Springer
    Theoretical chemistry accounts 70 (1986), S. 407-419 
    Details
    ISSN: 1432-2234
    Schlagwort(e): Correlation energy ; Density functional ; First-row atoms ; First-row hydrides ; First-row dimers
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract Four density functionals — including that recently introduced by Perdew ((1986) Phys Rev B33: 8822)—are tested for first-row atoms, hydrides and dimers. Calculated contributions of the correlation energy to the ionization potentials and electron affinities of atoms and to the dissociation energies of molecules are compared with “empirical” values which were reevaluated for this purpose. An improvement over Hartree-Fock is found in all cases if the self-interaction or the gradient correction are included in the density functional, although there is a rather large variation in the accuracy of the predictions.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00531922
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 2
    Digitale Medien
    Digitale Medien
    Quantum chemical investigations of the latent image formation (1987)
    Springer
    The European physical journal 6 (1987), S. 193-198 
    Details
    ISSN: 1434-6079
    Schlagwort(e): 31.15 ; 36.40 ; 82.65
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Physik
    Notizen: Abstract Having studied free silver clusters by quantum chemical calculations we now present a method to take into account the influence of a silver halide surface on adsorbed silver clusters. The model for the surface will be a silver halide cluster as frozen crystal section. The interactions are discussed in detail; a new bromide pseudopotential may be of special interest. Results with this method will be given in subsequent papers.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF01384605
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 3
    Digitale Medien
    Digitale Medien
    Quantum chemical investigations of the latent image formation (1987)
    Springer
    The European physical journal 6 (1987), S. 287-292 
    Details
    ISSN: 1434-6079
    Schlagwort(e): 31.20 ; 36.40 ; 82.65
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Physik
    Notizen: Abstract The adsorption of Ag+ and Ag on a (100) AgBr surface is investigated. Interstitial subsurface sites and incomplete surfaces (with ledges and kinks) are also considered. Equilibrium geometries, adsorption energies and ionization potentials have been calculated. Migration of neutral Ag on the surface and crystal growth of AgBr are discussed, and a comparison with other theoretical results is given.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF01436676
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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