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Equilibrium properties of clusters in the harmonic superposition approximationFlorent Calvo, Jonathan P. K. Doye and David J. WalesChem. Phys. Lett. 366, 176-183 (2002)AbstractThe inherent structure approach is used to calculate some physical and chemical properties of clusters at thermodynamic equilibrium, in both classical and quantum regimes. In the harmonic approximation, some simple analytical estimates are obtained for the average polarizability of metal clusters, and for the photoabsorption intensity of chromophore-doped van der Waals clusters. Comparison with Monte Carlo simulations show a good agreement, that could be further improved using systematic anharmonic perturbation corrections.The full paper is available from Chem. Phys. Lett Online. |