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  • Digitale Medien  (2)
  • PACS. 36.40.-c Atomic and molecular clusters  (1)
  • Van der Waals interaction  (1)
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  • Digitale Medien  (2)
Erscheinungszeitraum
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  • 1
    Digitale Medien
    Digitale Medien
    Pseudopotential study of the ground and excited states of Yb2 (1998)
    Springer
    Theoretical chemistry accounts 100 (1998), S. 124-133 
    Details
    ISSN: 1432-2234
    Schlagwort(e): Key words: Core-polarization potential ; Pseudopotential ; Lanthanides ; Ytterbium ; Van der Waals interaction
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract The ground state of the van der Waals-type lanthanide dimer Yb2 has been studied by means of relativistic energy-consistent ab initio pseudopotentials using three different core definitions. Electron correlation was treated by coupled-cluster theory, whereby core-valence correlation effects have been accounted for either explicitly by correlating the energetically highest coreorbitals or implicitly by means of an effective core-polarization potential. Results for the first and second atomic ionization potentials, the atomic dipole polarizability, and the spectroscopic constants of the molecular ground state are reported. Low-lying excited states have been investigated with spin-orbit configuration interaction calculations. It is also demonstrated for the whole lanthanide series that correlation effects due to the atomic-like, possibly open 4f-shell in lanthanides can be modeled effectively by adding a core-polarization potential to pseudopotentials attributing the 4f-shell to the core.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/s002140050373
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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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