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Issue 5, 2003
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Atomic representation of the dispersion interaction energy

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Abstract

A method is presented for dividing the intermolecular dispersion energy into intersite ‘atomic’ contributions. The dispersion energy and the multipole approximation to it are calculated for a series of atom (He,Ne,Ar)–linear molecule (N2, CO, CO2) systems. Damping functions which correct for the multipole approximation are found to be more isotropic for the ‘atomic’ components of the dispersion energy than for the total intermolecular dispersion energy, making the proposed method useful for modelling the dispersion energy. Applications of the method to larger molecules are considered.

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Publication details

The article was received on 25 Nov 2002, accepted on 23 Dec 2002 and first published on 21 Jan 2003


Article type: Paper
DOI: 10.1039/B211731M
Phys. Chem. Chem. Phys., 2003,5, 801-807

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    Atomic representation of the dispersion interaction energy

    A. Sanz-Garcia and R. J. Wheatley, Phys. Chem. Chem. Phys., 2003, 5, 801
    DOI: 10.1039/B211731M

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