Publication
Title
Critical analysis and extension of the Hirshfeld atoms in molecules
Author
Abstract
The computational approach to the Hirshfeld [Theor. Chim. Acta 44, 129 (1977)] atom in a molecule is critically investigated, and several difficulties are highlighted. It is shown that these difficulties are mitigated by an alternative, iterative version, of the Hirshfeld partitioning procedure. The iterative scheme ensures that the Hirshfeld definition represents a mathematically proper information entropy, allows the Hirshfeld approach to be used for charged molecules, eliminates arbitrariness in the choice of the promolecule, and increases the magnitudes of the charges. The resulting Hirshfeld-I charges correlate well with electrostatic potential derived atomic charges
Language
English
Source (journal)
The journal of chemical physics. - New York, N.Y.
Publication
New York, N.Y. : 2007
ISSN
0021-9606
Volume/pages
126:14(2007), p. 144111,1-144111,9
ISI
000245691200014
Full text (Publisher's DOI)
UAntwerpen
Faculty/Department
Research group
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 16.01.2009
Last edited 12.11.2017
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