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...
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| Autores principales: | Estrin, D.A., Kohanoff, J., Laria, D.H., Weht, R.O. |
|---|---|
| Formato: | JOUR |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00092614_v280_n3-4_p280_Estrin |
| Aporte de: |
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