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

The Journal of Chemical Physics
Michel Rafat, Paul L A Popelier

Abstract

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)].

Citations

May 13, 2010·The Journal of Chemical Physics·Majeed S ShaikPaul L A Popelier
Mar 19, 2014·Journal of Molecular Modeling·Yongna YuanPaul L A Popelier
Aug 2, 2014·The Journal of Physical Chemistry. a·Yongna YuanFrank Jensen
Aug 30, 2011·The Journal of Physical Chemistry. B·Steven Y LiemPaul L A Popelier
Nov 17, 2006·Journal of Computational Chemistry·M Rafat, P L A Popelier
Jan 18, 2007·Journal of Computational Chemistry·Michel Rafat, Paul L A Popelier
Jan 23, 2014·Journal of Computational Chemistry·Yongna YuanPaul L A Popelier
May 9, 2019·ChemistryOpen·Benjamin C B SymonsPaul L A Popelier
Jun 9, 2009·Journal of Chemical Theory and Computation·Chris M Handley, Paul L A Popelier
Dec 15, 2006·The Journal of Physical Chemistry. a·Michel RafatPaul L A Popelier
Feb 1, 2008·Journal of Chemical Theory and Computation·Steven Y Liem, Paul L A Popelier
Sep 20, 2008·The Journal of Physical Chemistry. a·Michael G Darley, Paul L A Popelier
Sep 9, 2008·Journal of Chemical Theory and Computation·Michael G DarleyPaul L A Popelier
Apr 12, 2011·Journal of Chemical Theory and Computation·Michael J SchniedersVijay S Pande
Sep 9, 2014·Journal of Chemical Theory and Computation·Timothy L FletcherPaul L A Popelier
Nov 4, 2020·The Journal of Physical Chemistry. B·Yongna YuanRuisheng Zhang
Oct 8, 2021·Journal of Chemical Theory and Computation·Benjamin C B SymonsPaul L A Popelier

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