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Critical analysis and extension of the Hirshfeld atoms in molecules
Bultinck, Patrick; Van Alsenoy, Christian; Ayers, Paul W.; Carbó-Dorca, Ramon
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
Dinàmica molecular
Enllaços químics
Estructura electrònica
Mètodes iteratius (Matemàtica)
Chemical bonds
Electronic structure
Iterative methods
Molecular dynamics
Tots els drets reservats
American Institute of Physics

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