Predictions of the properties of water from first principles.
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.
Bukowski
Robert
R
Department of Physics and Astronomy, University of Delaware, Newark, DE 19716, USA.
Szalewicz
Krzysztof
K
Groenenboom
Gerrit C
GC
van der Avoird
Ad
A