dorsal/arxiv
View SchemaHybrid Quantum and Classical Mechanical Monte Carlo Simulations of the Interaction of Hydrogen Chloride with Solid Water Clusters
| Authors | Dario A. Estrin, Jorge Kohanoff, Daniel H. Laria, Ruben O. Weht |
|---|---|
| Categories | |
| ArXiv ID | physics/9710042 |
| URL | https://arxiv.org/abs/physics/9710042 |
| DOI | 10.1016/S0009-2614(97)01116-0 |
Abstract
Monte Carlo simulations using a hybrid quantum and classical mechanical potential were performed for crystal and amorphous-like HCl-water(n) clusters 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.
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"abstract": "Monte Carlo simulations using a hybrid quantum and classical mechanical\npotential were performed for crystal and amorphous-like HCl-water(n) clusters\nThe subsystem composed by HCl and one water molecule was treated within Density\nFunctional Theory, and a classical force field was used for the rest of the\nsystem. Simulations performed at 200 K suggest that the energetic feasibility\nof HCl dissociation strongly depends on its initial placement within the\ncluster. An important degree of ionization occurs only if HCl is incorporated\ninto the surface. We observe that local melting does not play a crucial role in\nthe ionization process.",
"arxiv_id": "physics/9710042",
"authors": [
"Dario A. Estrin",
"Jorge Kohanoff",
"Daniel H. Laria",
"Ruben O. Weht"
],
"categories": [
"physics.chem-ph",
"cond-mat"
],
"doi": "10.1016/S0009-2614(97)01116-0",
"title": "Hybrid Quantum and Classical Mechanical Monte Carlo Simulations of the Interaction of Hydrogen Chloride with Solid Water Clusters",
"url": "https://arxiv.org/abs/physics/9710042"
},
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