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Bultinck, Patrick
Alsenoy, Christian van Ayers, Paul W. Carbó-Dorca, Ramon |
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| 2018 June 5 | |
| 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 | |
| http://hdl.handle.net/2072/320771 | |
| eng | |
| American Institute of Physics | |
| Tots els drets reservats | |
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Dinà mica molecular
Electrostà tica Enllaços quÃmics Entropia Estructura electrònica Mètodes iteratius (Matemà tica) Chemical bonds Electronic structure Electrostatics Entropy Iterative methods Molecular dynamics |
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| Critical analysis and extension of the Hirshfeld atoms in molecules | |
| info:eu-repo/semantics/article | |
| Recercat |
