Model calculations of singly and doubly charged clusters of (S2) metals
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).
KeywordsCoulombic Repulsion Instantaneous Polarization Energy Hypersurface Valence Bond Structure Include Electron Correlation
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- (4).Durand G., Daudey J.P. and Malrieu J.P., J. Physique 47 (1986) 1335.Google Scholar
- (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).G. Durand, J.P. Malrieu and J.P. Daudey, to be published.Google Scholar