Hybrid quantum and classical mechanical Monte Carlo simulations of the interaction of hydrogen chloride with solid water clusters
Monte Carlo simulations using a hybrid quantum and classical mechanical potential were performed for crystal and amorphous-like HCl(H2O)n clusters (n≤24). The subsystem composed by HCl and one water molecule was treated within density functional theory and a classical force field was used for the re...
| Publicado: |
1997
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v280_n3-4_p280_Estrin http://hdl.handle.net/20.500.12110/paper_00092614_v280_n3-4_p280_Estrin |
| Aporte de: |
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