DUGiDocsCritical analysis and extension of the Hirshfeld atoms in molecules
dc.contributor.author
dc.date.accessioned
2010-12-27T10:35:36Z
dc.date.available
2010-12-14T12:51:35Z
2010-12-27T10:35:36Z
dc.date.issued
2007
dc.identifier.citation
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
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0021-9606
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dc.description.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
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application/pdf
dc.language.iso
eng
dc.publisher
American Institute of Physics
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Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.2715563
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© Journal of Chemical Physics, 2007, vol. 126, núm. 14
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Tots els drets reservats
dc.subject
dc.title
Critical analysis and extension of the Hirshfeld atoms in molecules
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.identifier.doi
dc.identifier.eissn
1089-7690