Department of Physics, Carl v. Ossietzky University Oldenburg, D-26111 Oldenburg, Germany

Structures and Stabilities of Clusters (n=1-11)

B. Diekmann, P. Borrmann, E.R. Hilf

Abstract:

Geometries and energies for clusters (n = 0, ..., 11) have been calculated using standard "ab initio" methods. Up to clusters with n = 6, four different Pople basis sets (DZ, TZ, TZP) have been used in the calculations. For larger cluster sizes, the calculations have been carried out with one basis set (DZ) using the HF/CISD method. We discuss here only the nice counterplay of polarisation effects between the central ion and the adsorbed molecules, which naturally governs both the geometric structure and the energy of the clusters.
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diekmann@merlin.physik.uni-oldenburg.de