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Critical analysis and extension of the Hirshfeld atoms in molecules
Open accessAbstract
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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Cited by
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Metadata
- Authors
- Bultinck, P., Van Alsenoy, C., Ayers, P. W., & Carbó-Dorca, R.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2007-04-13
- Volume
- 126
- Issue
- 14
- Pages
- 144111-144111
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2011314414
- Cited by
- 767
- References
- 0
- FWCI
- 10.39
- Type
- journal article
- Language
- en
- Open access
- bronze
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- Bultinck, P., Van Alsenoy, C., Ayers, P. W., & Carbó-Dorca, R. (2007). Critical analysis and extension of the Hirshfeld atoms in molecules. The Journal of Chemical Physics. https://doi.org/10.1063/1.2715563
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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