Affiliations: Laboratorio de Procesos Dinámicos en Química, Departamento de Química, Facultad de Ciencias, Unversidad de Los Andes, Mérida, Venezuela
Correspondence:
[*]
Corresponding author: Rafael Almeida, Laboratorio de Procesos Dinámicos en Química, Departamento de Química, Facultad de Ciencias, Universidad de Los Andes, Mérida 5101, Venezuela. E-mail:mata@ula.ve
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.
