Critical analysis and extension of the Hirshfeld atoms in molecules

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Título:	Critical analysis and extension of the Hirshfeld atoms in molecules
Autor/a:	Bultinck, Patrick; Alsenoy, Christian van; Ayers, Paul W.; Carbó-Dorca, Ramon
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
Materia(s):	-Dinàmica molecular -Electrostàtica -Enllaços químics -Entropia -Estructura electrònica -Mètodes iteratius (Matemàtica) -Chemical bonds -Electronic structure -Electrostatics -Entropy -Iterative methods -Molecular dynamics
Derechos:	Tots els drets reservats
Tipo de documento:	Artículo
Editor:	American Institute of Physics
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Bultinck, Patrick; Fias, Stijn; Alsenoy, Christian van; Ayers, Paul W.; Carbó-Dorca, Ramon

Bultinck, Patrick; Carbó-Dorca, Ramon; Langenaeker, Wilfried

Carbó-Dorca, Ramon; Amat Barnés, Lluís; Constans Nierga, Pere

Carbó-Dorca, Ramon

Carbó-Dorca, Ramon; Bach, A.

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