PMID: 11909458Mar 23, 2002Paper

Efficient generation of flexible-monomer intermolecular potential energy surfaces

Physical Review Letters
Garold MurdachaewRobert Bukowski

Abstract

A new method of generating flexible-monomer intermolecular interaction potentials has been proposed. The method, based on symmetry-adapted perturbation theory, extends a rigid-monomer potential into a flexible-monomer one at a cost negligible compared to performing calculations on a full-dimensional grid (i.e., including internal degrees of freedom of monomers). The non-rigidity effects are accounted for by density-overlap integrals and by asymptotic expansion coefficients. Results for a model system (Ar-HF) demonstrate that the method recovers a substantial portion of these effects.

References

Sep 16, 2000·Physical Review Letters·G C Groenenboom van Der Avoird A
Oct 19, 2001·Faraday Discussions·G Murdachaew, K Szalewicz

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Citations

Oct 15, 2005·The Journal of Chemical Physics·Omololu Akin-Ojo, Krzysztof Szalewicz
Jul 12, 2012·The Journal of Chemical Physics·Claude LeforestierAd van der Avoird
Apr 14, 2016·Annual Review of Physical Chemistry·Jesse G McDaniel, J R Schmidt
Oct 8, 2003·Journal of Computational Chemistry·E Valderrama, R J Wheatley
Oct 25, 2007·Physical Chemistry Chemical Physics : PCCP·Rafał PodeszwaKrzysztof Szalewicz
Feb 18, 2015·The Journal of Physical Chemistry. a·Piotr JankowskiKrzysztof Szalewicz
Oct 30, 2014·Accounts of Chemical Research·Krzysztof Szalewicz
Apr 3, 2020·Journal of Chemical Theory and Computation·Michael P Metz, Krzysztof Szalewicz

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