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Critical analysis and extension of the Hirshfeld atoms in molecules

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

© Journal of Chemical Physics, 2007, vol. 126, núm. 14

American Institute of Physics

Autor: Bultinck, Patrick
Van Alsenoy, Christian
Ayers, Paul W.
Carbó-Dorca, Ramon
Data: 2007
Resum: 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
Format: application/pdf
Cita: Bultinck, Patrick, Van Alsenoy, Christian, Ayers, Paul W., i Carbó-Dorca, Ramon (2007). Critical analysis and extension of the Hirshfeld atoms in molecules. Journal of Chemical Physics 126 (14), 144111. Recuperat 27 desembre 2010, a http://jcp.aip.org/resource/1/jcpsa6/v126/i14/p144111_s1
ISSN: 0021-9606 (versió paper)
1089-7690 (versió electrònica)
Accés al document: http://hdl.handle.net/10256/3198
Llenguatge: eng
Editor: American Institute of Physics
Col·lecció: Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.2715563
Articles publicats (D-Q)
És part de: © Journal of Chemical Physics, 2007, vol. 126, núm. 14
Drets: Tots els drets reservats
Matèria: Dinàmica molecular
Electrostàtica
Enllaços químics
Entropia
Estructura electrònica
Mètodes iteratius (Matemàtica)
Chemical bonds
Electronic structure
Electrostatics
Entropy
Iterative methods
Molecular dynamics
Títol: Critical analysis and extension of the Hirshfeld atoms in molecules
Tipus: info:eu-repo/semantics/article
Repositori: DUGiDocs

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