title: Electron localization function from density components.
abstract: This work addresses the decomposition of the Electron Localization Function (ELF) into partial density contributions using an appealing split of kinetic energy densities. Regarding the degree of the electron localization, the relationship between ELF and its usual spin-polarized formula is discussed. A new polarized ELF formula, built from any subsystems of the density, and a localization function, quantifying the measure of electron localization for only a subpart of the total system are introduced. The methodology appears tailored to describe the electron localization in bonding patterns of subsystems, such as the local nucleophilic character. Beyond these striking examples, this work opens up opportunities to describe any electronic properties that depend only on subparts of the density in atoms, molecules, or solids. © 2016 Wiley Periodicals, Inc.
authors.affiliation: Sorbonne Universités, UPMC Univ Paris 06, CNRS, Laboratoire de Chimie Théorique, CC 137 - 4, place Jussieu F. 75252 PARIS CEDEX 05 -, France.
authors.forename: Julien
authors.initials: J
authors.lastname: Pilmé
keywords: ELF; Fukui; decomposition; localization; nucleophile; sigma/pi; spin-density