Four‐body nonadditivity in liquid water
| Autor: | L. Gil‐Adalid, I. Ortega‐Blake |
|---|---|
| Rok vydání: | 1991 |
| Předmět: |
Liquid water
Chemistry Triatomic molecule Intermolecular force Monte Carlo method Ab initio General Physics and Astronomy Pseudopotential Ab initio quantum chemistry methods Chemical physics Computational chemistry Convergence (routing) Physical and Theoretical Chemistry Physics::Atmospheric and Oceanic Physics |
| Zdroj: | The Journal of Chemical Physics. 94:3748-3752 |
| ISSN: | 1089-7690 0021-9606 |
| DOI: | 10.1063/1.459746 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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