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| Title: | Predictions of the properties of water from first principles |
| Author(s): | Bukowski, R.
Szalewicz, K.
Groenenboom, G.C. (086584480)
Avoird, A. van der (073894605) |
| Publication year: | 2007 |
| Document type: | Article / Letter to editor |
| Journal: | Science |
| ISSN: | 0036-8075 |
| Volume: | vol. 315 |
| Issue: | iss. 5816 |
| Start page: | p. 1249 |
| End page: | p. 1252 |
| 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. |
| Subject: | Theoretical Chemistry |
| Organization: | Theoretical Chemistry |
| Appears in Collections: | Academic bibliography
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Please use this identifier to cite or link to this item:
http://hdl.handle.net/2066/36346
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