Quasi-chemical theory with a soft cutoff

Details Quasi-chemical theory with a soft cutoff Quasi-chemical theory with a soft cutoff

2008-11-04

arxiv.org/abs/0811.0583v1

Physics

Chemical Physics

5 pages, 2 figures

Scientific paper

10.1063/1.3072666

In view of the wide success of molecular quasi-chemical theory of liquids, this paper develops the soft-cutoff version of that theory. This development has important practical consequences in the common cases that the packing contribution dominates the solvation free energy of realistically-modeled molecules because treatment of hard-core interactions usually requires special purpose simulation methods. In contrast, treatment of smooth repulsive interactions is typically straightforward on the basis of widely available software. This development also shows how fluids composed of molecules with smooth repulsive interactions can be treated analogously to the molecular-field theory of the hard-sphere fluid. In the treatment of liquid water, quasi-chemical theory with soft-cutoff conditioning doesn't change the fundamental convergence characteristics of the theory using hard-cutoff conditioning. In fact, hard cutoffs are found here to work better than softer ones.

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