Artículo
Liquid methanol Monte Carlo simulations with a refined potential which includes polarizability, nonadditivity, and intramolecular relaxation
Autor/es | Valdéz-González, Maximiliano
Saint-Martin, Humberto Hernández Cobos, Jorge Ayala Espinar, Regla Sánchez Marcos, Enrique Ortega-Blake, Ivan |
Departamento | Universidad de Sevilla. Departamento de Química Física |
Fecha de publicación | 2007 |
Fecha de depósito | 2016-10-25 |
Publicado en |
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Resumen | Monte Carlo simulations of liquid methanol were performed using a refined ab initio derived potential which includes polarizability, nonadditivity, and intramolecular relaxation. The results present good agreement between ... Monte Carlo simulations of liquid methanol were performed using a refined ab initio derived potential which includes polarizability, nonadditivity, and intramolecular relaxation. The results present good agreement between the energetic and structural properties predicted by the model and those predicted by ab initio calculations of methanol clusters and experimental values of gas and condensed phases. The molecular level picture of methanol shows the existence of both rings and linear polymers in the methanol liquid phase. |
Cita | Valdéz-González, M., Saint-Martin, H., Hernández-Cobos, J., Ayala Espinar, R., Sánchez Marcos, E. y Ortega-Blake, I. (2007). Liquid methanol Monte Carlo simulations with a refined potential which includes polarizability, nonadditivity, and intramolecular relaxation. Journal of Chemical Physics, 127 (22), 224507-. |
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