期刊
SCIENCE
卷 315, 期 5816, 页码 1249-1252出版社
AMER ASSOC ADVANCEMENT SCIENCE
DOI: 10.1126/science.1136371
关键词
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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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