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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Publicado: 1997
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
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_00092614_v280_n3-4_p280_Estrin
record_format dspace
spelling paper:paper_00092614_v280_n3-4_p280_Estrin2023-06-08T14:33:43Z 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 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. 1997 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
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description 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.
title Hybrid quantum and classical mechanical Monte Carlo simulations of the interaction of hydrogen chloride with solid water clusters
spellingShingle Hybrid quantum and classical mechanical Monte Carlo simulations of the interaction of hydrogen chloride with solid water clusters
title_short Hybrid quantum and classical mechanical Monte Carlo simulations of the interaction of hydrogen chloride with solid water clusters
title_full Hybrid quantum and classical mechanical Monte Carlo simulations of the interaction of hydrogen chloride with solid water clusters
title_fullStr Hybrid quantum and classical mechanical Monte Carlo simulations of the interaction of hydrogen chloride with solid water clusters
title_full_unstemmed Hybrid quantum and classical mechanical Monte Carlo simulations of the interaction of hydrogen chloride with solid water clusters
title_sort hybrid quantum and classical mechanical monte carlo simulations of the interaction of hydrogen chloride with solid water clusters
publishDate 1997
url 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
_version_ 1768543066673643520

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