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Issue 18, 2009
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Comparison of the Hirshfeld-I and iterated stockholder atoms in molecules schemes

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Abstract

Two recently introduced self-consistent Hirshfeld procedures for obtaining atoms in molecules are compared in detail. The Hirshfeld-I scheme introduces self consistency by requiring that the atomic population of the promolecular atom is equal to that of the atom-in-the-molecule. In the iterated stockholder atoms (ISA) approach, self consistency is obtained by requiring that for every value of the radius of a sphere around every nucleus, the average electron density on the surface of this sphere is the same in the promolecular atom and in the atom in the molecule. The relationships between the two schemes are examined, and common backgrounds and differences are discussed. Whereas it can be argued that the Hirshfeld-I approach has a stronger physical background, the ISA scheme avoids having to define what states of the atoms are to be considered when constructing the promolecule.

Graphical abstract: Comparison of the Hirshfeld-I and iterated stockholder atoms in molecules schemes

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Publication details

The article was received on 03 Dec 2008, accepted on 03 Feb 2009 and first published on 03 Mar 2009


Article type: Paper
DOI: 10.1039/B821734C
Citation: Phys. Chem. Chem. Phys., 2009,11, 3424-3429
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    Comparison of the Hirshfeld-I and iterated stockholder atoms in molecules schemes

    P. Bultinck, D. L. Cooper and D. Van Neck, Phys. Chem. Chem. Phys., 2009, 11, 3424
    DOI: 10.1039/B821734C

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