PMID: 11605262Oct 19, 2001Paper

Intermolecular potentials with flexible monomers

Faraday Discussions
Garold Murdachaew, Krzysztof Szalewicz

Abstract

Most available intermolecular potentials assume rigid monomers. Such an assumption is a reflection of a trivial observation that if monomer degrees of freedom are considered, the dimensionality of an intermolecular potential increases dramatically even for few-atom monomers. This puts strict limits on the sizes of clusters with flexible monomers that can be treated by ab initio methods since the number of grid points needed to fit a potential surface quickly becomes enormous. Most of the literature flexible-monomer potentials were obtained from the so-called site-site rigid-monomer potentials by simply allowing the sites to move with atomic nuclei as the monomers are deformed. This simple atom-following approach has been investigated in the present work, using water dimer and Ar-HF as test systems, and shown to be not adequate. A method has been proposed which uses properties of isolated flexible monomers to improve upon the atom-following approach without performing any dimer calculations outside the rigid-monomer grid. The method is shown to give for Ar-HF a 3D representation of the dispersion energy that should be adequate for HF motion in the ground and first excited vibrational states.

Citations

Aug 9, 2008·Science·Anthony J Stone
Jul 12, 2012·The Journal of Chemical Physics·Claude LeforestierAd van der Avoird
Feb 18, 2015·The Journal of Physical Chemistry. a·Piotr JankowskiKrzysztof Szalewicz
Apr 14, 2016·Annual Review of Physical Chemistry·Jesse G McDaniel, J R Schmidt
Mar 23, 2002·Physical Review Letters·Garold MurdachaewRobert Bukowski
Jan 12, 2010·Journal of Chemical Theory and Computation·Ali Sebetci, Gregory J O Beran
Apr 3, 2020·Journal of Chemical Theory and Computation·Michael P Metz, Krzysztof Szalewicz

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