Predictions of the properties of water from first principles.
نویسندگان
چکیده
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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ورودعنوان ژورنال:
- Science
دوره 315 5816 شماره
صفحات -
تاریخ انتشار 2007