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Liquid methanol Monte Carlo simulations with a refined potential which includes polarizability, nonadditivity, and intramolecular relaxation

 

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Opened Access Liquid methanol Monte Carlo simulations with a refined potential which includes polarizability, nonadditivity, and intramolecular relaxation
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Author: Valdéz-González, Maximiliano
Saint-Martin, Humberto
Hernández Cobos, Jorge
Ayala, Regla
Sánchez Marcos, Enrique
Ortega-Blake, Ivan
Department: Universidad de Sevilla. Departamento de Química Física
Date: 2007
Published in: Journal of Chemical Physics, 127 (22), 224507-.
Document type: Article
Abstract: 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.
Cite: Valdéz-González, M., Saint-Martin, H., Hernández-Cobos, J., Ayala, 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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URI: http://hdl.handle.net/11441/48087

DOI: 10.1063/1.2801538

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