A convergent multipole expansion for 1,3 and 1,4 Coulomb interactions

M. Rafat, P. L A Popelier

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    Traditionally force fields express 1,3 and 1,4 interactions as bonded terms via potentials that involve valence and torsion angles, respectively. These interactions are not modeled by point charge terms, which are confined to electrostatic interactions between more distant atoms (1,n where n>4). Here we show that both 1,3 and 1,4 interactions can be described on the same footing as 1,n (n>4) interactions by a convergent multipole expansion of the Coulomb energy of the participating atom pairs. The atomic multipole moments are generated by the theory of quantum chemical topology. The procedure to make the multipole expansion convergent is based on a "shift procedure" described in earlier work [L. Joubert and P. L. A. Popelier, Molec. Phys. 100, 3357 (2002)]. © 2006 American Institute of Physics.
    Original languageEnglish
    Article number144102
    JournalJournal of Chemical Physics
    Issue number14
    Publication statusPublished - 14 Apr 2006


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