Title
Hirshfeld-based intrinsic polarizability density representations as a tool to analyze molecular polarizability Hirshfeld-based intrinsic polarizability density representations as a tool to analyze molecular polarizability
Author
Faculty/Department
Faculty of Sciences. Chemistry
Publication type
article
Publication
New York, N.Y. :Wiley ,
Subject
Chemistry
Source (journal)
Journal of computational chemistry. - New York, N.Y., 1980, currens
Volume/pages
36(2015) :24 , p. 1831-1843
ISSN
0192-8651
ISI
000359378000005
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
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. (c) 2015 Wiley Periodicals, Inc.
E-info
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