| Autor: |
Góra, Urszula, Cencek, Wojciech, Podeszwa, Rafał, van der Avoird, Ad, Szalewicz, Krzysztof |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; 5/18/2014, Vol. 140 Issue 19, p194101-1-194101-20, 20p, 6 Charts, 4 Graphs |
| Abstrakt: |
A new rigid-monomer three-body potential has been developed for water by fitting it to more than 70 thousand trimer interaction energies computed ab initio using coupled-cluster methods and augmented triple-zeta-quality basis sets. This potential was used together with a modified form of a previously developed two-body potential and with a polarization model of four- and higher-body interactions to predict the energetics of the water trimer, hexamer, and 24-mer. Despite using the rigidmonomer approximation, these predictions agree better with flexible-monomer benchmarks than published results obtained with flexible-monomer force fields. An unexpected finding of our work is that simple polarization models predict four-body interactions to within a few percent, whereas for three-body interactions these models are known to have errors on the order of 50%. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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