Predictions of the properties of water from first principles

Science. 2007 Mar 2;315(5816):1249-52. doi: 10.1126/science.1136371.

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.

Publication types

  • Research Support, U.S. Gov't, Non-P.H.S.