An application of the topological electron localization function (ELF) analysis of free radical systems is presented. A separation of the ELF function into its α-spin and β-spin contributions has been performed. Methyl and ...

This work describes a procedure for localizing orbitals based on the topological analysis of the electron localization function at correlated level. The decomposition of the overlap matrix according to the partitioning of ...

Using some relationships derived from the density functional version of the virial theorem, an approximated kinetic energy density is constructed. This is used to implement a modified version of the electron localization ...

The Electron Localization Function (ELF) has played in the last time an important role in understanding the special characteristics of the chemical bond. The chemical interpretation of the ELF as an indicator of the regions ...

A series of small planar boron clusters has extensively been studied in the past using different theoretical approximations, and their chemical bonding has been rationalized in terms of aromaticity, antiaromaticity and ...

Electron localization function (ELF) helps in understanding the empirical concept of electron localization, specially the pair electron localization in the spirit of Lewis structures. This chapter discusses the principal ...

The ambiguity of the local hardness is resolved by using information theory to select definitions of the local hardness that are as close as possible to a well-defined approximate formula for the local hardness. A condensed ...

Theoretical results based on the use of the electron localization function confirmed, for the first time, the predictions of the valence shell electron pair repulsion model about the electron lone pair on the XeF6 and ...