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  • 1
    Electronic Resource
    Electronic Resource
    On the bonding of small group 12 clusters (1999)
    Springer
    The European physical journal 6 (1999), S. 243-254 
    Details
    ISSN: 1434-6079
    Keywords: PACS. 36.40.-c Atomic and molecular clusters
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: 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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s100500050341
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    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
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560340811
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    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
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
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