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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

American Institute of Physics

Autor: Bultinck, Patrick
Alsenoy, Christian van
Ayers, Paul W.
Carbó-Dorca, Ramon
Data: 15 febrer 2020
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
Accés al document: http://hdl.handle.net/2072/372699
Llenguatge: eng
Editor: American Institute of Physics
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: Recercat

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