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Many-body energy decomposition analysis of cooperativity in hydrogen fluoride clusters

Abstract:

This article studies the cooperativity present in hydrogen fluoride clusters, (FH)n, by means of a many-body decomposition of the binding energy. With the aim of quantifying how the results depend on the calculation level, the partition was performed from dimer to hexamer at the RHF, MP2, and density functional (B3LYP) levels, and for the heptamer and octamer at the RHF and B3LYP levels, using a 6-31++G(d, p) basis set in all cases. We obtain that, for a proper representation of the cooperative effects in hydrogen fluoride, at least the inclusion of the three-body terms is fundamental. The contributions are found to be underestimated at the RHF level and overestimated at the B3LYP level, with respect to the MP2 results. © 2004 Wiley Periodicals, Inc.