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  • 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
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  • 2
    Digitale Medien
    Digitale Medien
    On the bonding of small group 12 clusters (1999)
    Springer
    The European physical journal 6 (1999), S. 243-254 
    Details
    ISSN: 1434-6079
    Schlagwort(e): PACS. 36.40.-c Atomic and molecular clusters
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Physik
    Notizen: Abstract: Characteristic properties as well as possible differences in bonding of small group 12 clusters ( , Cd, Hg; ) have been investigated by quantum chemical ab initio methods, i.e., relativistic large-core pseudopotentials, core-polarization potentials and coupled-cluster correlation treatments. A comparison of cohesive energies and spectroscopic properties like ionization potentials, electron affinities, and vibrational frequencies reveals a close similarity between the clusters of Cd and Hg. For Zn clusters we observed an exceptional increase in stability between and . In order to get a more qualitative picture of the covalent contributions to bonding we have calculated the electron localization function (ELF). The ELF analysis is in accordance with the calculated spectroscopic properties and shows predominant van der Waals interactions with weak covalent contributions for all the cluster sizes considered.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/s100500050341
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