Model calculations of singly and doubly charged clusters of (S2) metals

  • G. Durand
  • J. P. Daudey
  • J. P. Malrieu
Conference paper
Part of the Lecture Notes in Physics book series (LNP, volume 269)


Starting from a Valence Bond description of singly and doubly charged clusters of (S2) metal atoms, treated as one hole or two holes in a completely full s band, a model Hamiltonian is derived which includes instantaneous polarization energies and Coulombic repulsion of the holes in doubly charged clusters. This model is applied to Mg n + and Mg n ++ clusters, for which complete explorations of the energy hypersurfaces are reported for n ⩽ 5 (for Mg n + ) and n ⩽ 8 (for Mg n ++ ). Paradoxical stabilities, recently observed for small Hg n ++ clusters is also theoretically predicted for the Mg n ++ case for n ⩾ 7).


Coulombic Repulsion Instantaneous Polarization Energy Hypersurface Valence Bond Structure Include Electron Correlation 


Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.


  1. (1).
    Bréchignac C., Broyer M., Cahuzac Ph., Delacretaz G., Labastie P. and Wöste L., Chem. Phys. Lett. 118 (1985) 174.CrossRefGoogle Scholar
  2. (2).
    For a recent and complete review of ab-initio calculations on small clusters see Koutecky J. and Fantucci P., Chem. Rev. 86 (1986) 539.CrossRefGoogle Scholar
  3. (3).
    Bauschlicher C.W. and Petterson L.M., J. Chem. Phys. 84 (1986) 2226.CrossRefGoogle Scholar
  4. (4).
    Durand G., Daudey J.P. and Malrieu J.P., J. Physique 47 (1986) 1335.Google Scholar
  5. (5).
    Ellison F.O., J. Am. Chem. Soc. 85 (1963) 3540.CrossRefGoogle Scholar
  6. (6).
    Hesslich J. and Kuntz P.J., Z. Phys. D. 2 (1986) 251.CrossRefGoogle Scholar
  7. (7).
    Details of the ab-initio calculations, including diabatization transformations for Mg++ are reported in G. Durand and F. Spiegelmann, J. Phys. B, to appear. Fitting of the parameters can be found in ref. 4.Google Scholar
  8. (8).
    G. Durand, J.P. Malrieu and J.P. Daudey, to be published.Google Scholar

Copyright information

© Springer-Verlag 1987

Authors and Affiliations

  • G. Durand
    • 1
  • J. P. Daudey
    • 1
  • J. P. Malrieu
    • 1
  1. 1.Laboratoire de Physique QuantiqueUnité Associée au C.N.R.S. no 505 Université Paul SabatierToulouse CedexFrance

Personalised recommendations