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On the electron density localization in HF cyclic clusters

Abstract:

In this work we study the electron density localization/delocalization in HF clusters. In order to do this, we have employed two methods, the electron localization function (ELF) and the quantum mechanics local moment representation. The first one is the most widely used method to study electronic localization/delocalization in molecular systems; whereas, the local moment representation provides a tridimensional representation of the volumes in the molecular space where electronic localization occurs. Our results show the existence of correlation between both, ELF and local moment representation results. Also, it is found that at the HB critical point, the electron density localization increases with the cluster size, which is associated with the cooperative effects observed in the cyclic HF clusters. The set of results discussed in this work lead us to conclude that the enlargement in the intermolecular electronic localization goes along with an increase in the HB covalency and in the electronic delocalization throughout the HB cluster, which leads to larger system stabilization: Larger the intermolecular electronic localization, greater the cooperative effects observed in the HB clusters.