Regresar

Critical analysis and extension of the Hirshfeld atoms in molecules

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. © 2007 American Institute of Physics.

Año de publicación:

2007

Keywords:

    Fuente:

    scopusscopus

    Tipo de documento:

    Article

    Estado:

    Acceso restringido

    Áreas de conocimiento:

    • Química teórica
    • Ciencia de materiales

    Áreas temáticas:

    • Química física
    • Química inorgánica
    • Química orgánica

    Contribuidores:

    Van Alsenoy C.Van Alsenoy C.
    Ramón Carbö-D̈orcaRamón Carbö-D̈orca
    Bultinck P.Bultinck P.
    Ayers P.W.Ayers P.W.