Abstract.
Models for the mutual potential energy between two molecules proposed in the scientific literature often contain a sum of inverse-power interactions involving pairs of sites belonging to the two particles; in turn, these quantities are functions of a few scalar invariants involved in the problem at hand, and one is often interested in directly obtaining an explicit expression of the potential in terms of the latter; the extensively studied two-centre multipole expansion for the mutual electrostatic energy between two charge distributions is a well-known example of this procedure and of its restrictions. We consider here another, less widely known and possibly complementary, approach, proposed by Šebek some years ago [J. Šebek, Czech. J. Phys. B 38, 1185 (1988)]; the resulting formulae show that this procedure can become computationally favourable for sufficiently high molecular symmetry.
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Romano, S., Sommacal, D. Some remarks on generalised multipole expansions. Eur. Phys. J. D 32, 45–49 (2005). https://doi.org/10.1140/epjd/e2004-00174-3
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DOI: https://doi.org/10.1140/epjd/e2004-00174-3