| Autor: |
Gil-Adalid, L., Ortega-Blake, I. |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; 3/1/1991, Vol. 94 Issue 5, p3748, 5p |
| Abstrakt: |
Here we present an ab initio study of the many-body expansion for the water–water interaction. Emphasis is made in the difference in convergence of the expansion for the different phases of water. It is shown that for the geometrical arrangements that appear in liquid water, the four-body nonadditivity is larger and the convergence slower than for the other two phases. Hence particular attention should be given for the proper description of the interactions in the aggregates that will arise in the numerical simulations of liquid water. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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