Artículo
Estrin, D.A.; Kohanoff, J.; Laria, D.H.; Weht, R.O. "Hybrid quantum and classical mechanical Monte Carlo simulations of the interaction of hydrogen chloride with solid water clusters" (1997) Chemical Physics Letters. 280(3-4):280-286
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Abstract:
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 rest of the system. Simulations performed at 200 K suggest that the energetic feasibility of HCl dissociation strongly depends on its initial placement within the cluster. An important degree of ionization occurs only if HCl is incorporated into the surface. We observe that local melting does not play a crucial role in the ionization process.
Registro:
| Documento: | Artículo |
| Título: | Hybrid quantum and classical mechanical Monte Carlo simulations of the interaction of hydrogen chloride with solid water clusters |
| Autor: | Estrin, D.A.; Kohanoff, J.; Laria, D.H.; Weht, R.O. |
| Filiación: | Depto. de Quim. Inorgánica, Analitica y Quim.-Fis. e INQUIMAE, Universidad de Buenos Aires, Pabellón II, 1428, Buenos Aires, Argentina Intl. Centre for Theoretical Physics, Strada Costiera 11, 34014, Trieste, Italy Comn. Nac. de Ener. Atómica, Avenida Libertador 8250, 1429, Buenos Aires, Argentina |
| Año: | 1997 |
| Volumen: | 280 |
| Número: | 3-4 |
| Página de inicio: | 280 |
| Página de fin: | 286 |
| DOI: | http://dx.doi.org/10.1016/S0009-2614(97)01116-0 |
| Título revista: | Chemical Physics Letters |
| Título revista abreviado: | Chem. Phys. Lett. |
| ISSN: | 00092614 |
| CODEN: | CHPLB |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v280_n3-4_p280_Estrin |
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Citas:
---------- APA ----------
Estrin, D.A., Kohanoff, J., Laria, D.H. & Weht, R.O. (1997) . Hybrid quantum and classical mechanical Monte Carlo simulations of the interaction of hydrogen chloride with solid water clusters. Chemical Physics Letters, 280(3-4), 280-286.http://dx.doi.org/10.1016/S0009-2614(97)01116-0
---------- CHICAGO ----------
Estrin, D.A., Kohanoff, J., Laria, D.H., Weht, R.O. "Hybrid quantum and classical mechanical Monte Carlo simulations of the interaction of hydrogen chloride with solid water clusters" . Chemical Physics Letters 280, no. 3-4 (1997) : 280-286.http://dx.doi.org/10.1016/S0009-2614(97)01116-0
---------- MLA ----------
Estrin, D.A., Kohanoff, J., Laria, D.H., Weht, R.O. "Hybrid quantum and classical mechanical Monte Carlo simulations of the interaction of hydrogen chloride with solid water clusters" . Chemical Physics Letters, vol. 280, no. 3-4, 1997, pp. 280-286.http://dx.doi.org/10.1016/S0009-2614(97)01116-0
---------- VANCOUVER ----------
Estrin, D.A., Kohanoff, J., Laria, D.H., Weht, R.O. Hybrid quantum and classical mechanical Monte Carlo simulations of the interaction of hydrogen chloride with solid water clusters. Chem. Phys. Lett. 1997;280(3-4):280-286.http://dx.doi.org/10.1016/S0009-2614(97)01116-0
