Publication
Title
Hirshfeld-based intrinsic polarizability density representations as a tool to analyze molecular polarizability
Author
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.
Language
English
Source (journal)
Journal of computational chemistry. - New York, N.Y., 1980, currens
Publication
New York, N.Y. : Wiley, 2015
ISSN
0192-8651 [print]
1096-987X [online]
Volume/pages
36:24(2015), p. 1831-1843
ISI
000359378000005
Full text (Publishers DOI)
Full text (publishers version - intranet only)
UAntwerpen
Faculty/Department
Research group
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 05.10.2015
Last edited 13.04.2017
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