title: Hirshfeld-based intrinsic polarizability density representations as a tool to analyze molecular polarizability.
abstract: In this work, a general scheme to visualize polarizability density distributions is proposed and implemented in a Hirshfeld-based partitioning scheme. This allows us to obtain easy-to-interpret pictorial representations of both total and intrinsic polarizabilities where each point of the density is formed by the contribution of any atom or group of atoms in the molecule. In addition, the procedure used here permits the possibility of removing the size dependence of the electric-dipole polarizability. Such a development opens new horizons in exploring new applications for the analysis of the molecular polarizability tensor. For instance, this visualization shows which atoms or regions are more polarizable distinguishing, moreover, the fine structure of atoms affected by the vicinity, and might extend the dipole polarizability as a tool for aromaticity studies in polycyclic aromatic hydrocarbons. Additionally, this approach can serve us to assess the methods performance in describing the interaction of electric fields with a molecule and local electron correlation effects in intrinsic polarizabilities.
authors.affiliation: Équipe Chimie-Physique (ECP), Institut des Sciences Analytiques et de Physico-chimie pour l'Environnement et les Materiaux (IPREM) UMR 5254, Technopole Hélioparc, 2 avenue du Président Pierre Angot, 64053, Pau Cedex 09, France.|Departamento de Química Física, Universidade de Vigo, 36310, Vigo, Galicia, Spain.
authors.forename: Nicolás
authors.initials: N
authors.lastname: Otero
authors.affiliation: Department of Chemistry, Structural Chemistry Group, University of Antwerp, Groenenborgerlaan 171, B-2020, Antwerp, Belgium.
authors.forename: Christian
authors.initials: C
authors.lastname: Van Alsenoy
authors.affiliation: Équipe Chimie-Physique (ECP), Institut des Sciences Analytiques et de Physico-chimie pour l'Environnement et les Materiaux (IPREM) UMR 5254, Technopole Hélioparc, 2 avenue du Président Pierre Angot, 64053, Pau Cedex 09, France.
authors.forename: Claude
authors.initials: C
authors.lastname: Pouchan
authors.affiliation: Équipe Chimie-Physique (ECP), Institut des Sciences Analytiques et de Physico-chimie pour l'Environnement et les Materiaux (IPREM) UMR 5254, Technopole Hélioparc, 2 avenue du Président Pierre Angot, 64053, Pau Cedex 09, France.
authors.forename: Panaghiotis
authors.initials: P
authors.lastname: Karamanis
keywords: atomic partitioning; electron density distribution; optical properties; polarizability; reactivity