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The Theory of Intermolecular Forces$
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Anthony Stone

Print publication date: 2013

Print ISBN-13: 9780199672394

Published to Oxford Scholarship Online: May 2013

DOI: 10.1093/acprof:oso/9780199672394.001.0001

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Distributed Multipole Expansions

Distributed Multipole Expansions

(p.122) 7 Distributed Multipole Expansions
The Theory of Intermolecular Forces

Anthony J. Stone

Oxford University Press

The multipole expansion introduced in Chapter 3 is a series in powers of 1/R, and diverges for small R. Distributed multipole expansions replace the molecular multipoles by multipoles distributed over the molecule, usually at atom nuclei. This overcomes the divergence problem. Various methods have been proposed for determining the distributed multipoles, some empirical, some ab initio. The method of distributed multipole analysis is described in detail, and other methods more briefly.

Keywords:   multipole expansion, convergence, distributed multipole analysis, point-charge models

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