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Predictions of the Properties of Water from First Principles

Science  02 Mar 2007:
Vol. 315, Issue 5816, pp. 1249-1252
DOI: 10.1126/science.1136371

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Abstract

A force field for water has been developed entirely from first principles, without any fitting to experimental data. It contains both pairwise and many-body interactions. This force field predicts the properties of the water dimer and of liquid water in excellent agreement with experiments, a previously elusive objective. Precise knowledge of the intermolecular interactions in water will facilitate a better understanding of this ubiquitous substance.

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