Hydrogen bond cooperativity and electron delocalization in hydrogen fluoride clusters

A study was conducted, focusing on the cooperativity in hydrogen fluorine clusters and the role that electron delocalization plays in nonadditive interactions. The optimized structures of hydrogen fluorine complexes, from dimer to octamer, were obtained at the Hartree-Fock (RHF), second-order Moller-Plesset perturbation theory (MP2) and density functional levels of calculations. Results confirm that the cooperative effects play a key role in the formation of hydrogen-bond mediated HF-clusters.