An Evaluation of Water-Water Analytical Potentials
in the Region of Low Energy Trifurcated Structures
Abstract:
Several pairwise additive potentials, frequently used to describe
liquid water, and a cooperative potential are examined with
respect to their abilities to adequately describe the trifurcated
water dimer structures recently reported to be of energies
comparable to the best linear structures. All pairwise additive
potentials were in error of at least three Kcal/mol while the
cooperative model was within one Kcal/mol of the best quantum-
mechanical results. It is suggested that, while these pairwise
additive potentials may be of considerable use for the
description of aqueous water, they should be used with caution
where interactions involving individual water molecules or pairs
are important.