Title
Critical analysis and extension of the Hirshfeld atoms in molecules Critical analysis and extension of the Hirshfeld atoms in molecules
Author
Faculty/Department
Faculty of Sciences. Chemistry
Publication type
article
Publication
New York, N.Y. ,
Subject
Physics
Chemistry
Source (journal)
The journal of chemical physics. - New York, N.Y.
Volume/pages
126(2007) :14 , p. 144111,1-144111,9
ISSN
0021-9606
ISI
000245691200014
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
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
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