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Influence of the dielectronic correlations on the stability of aggregates

Surface Science
Publication Date
DOI: 10.1016/0039-6028(81)90211-9


Abstract We study the influence of the electronic correlations on the electronic energy of aggregates by two Gutzwiller variational methods. In the first one, the Hückel wave functions are modified by using a variational parameter and the total energy is calculated with the new wave functions. In the second one, the Hückel determinant is projected on the atomic determinants and the weights of the configurations with doubly occupied sites are reduced with a variational parameter. All these results are compared with the results of an “exact” calculation. It appears that the second method gives better results for large intraatomic energies U. This point is discussed. Moreover, a study of the evolution of the electronic energy with the number of atoms in the aggregate is done. As expected the Hückel result, according to which the stablest aggregates are those which have an even number of electrons, disappears.

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