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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

Author: Bultinck, Patrick
Alsenoy, Christian van
Ayers, Paul W.
Carbó-Dorca, Ramon
Date: 2018 June 5
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
Document access: http://hdl.handle.net/2072/320771
Language: eng
Publisher: American Institute of Physics
Rights: Tots els drets reservats
Subject: Dinàmica molecular
Electrostàtica
Enllaços químics
Entropia
Estructura electrònica
Mètodes iteratius (Matemàtica)
Chemical bonds
Electronic structure
Electrostatics
Entropy
Iterative methods
Molecular dynamics
Title: Critical analysis and extension of the Hirshfeld atoms in molecules
Type: info:eu-repo/semantics/article
Repository: Recercat

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