dc.creator | Valdéz-González, Maximiliano | es |
dc.creator | Saint-Martin, Humberto | es |
dc.creator | Hernández Cobos, Jorge | es |
dc.creator | Ayala Espinar, Regla | es |
dc.creator | Sánchez Marcos, Enrique | es |
dc.creator | Ortega-Blake, Ivan | es |
dc.date.accessioned | 2016-10-25T10:50:15Z | |
dc.date.available | 2016-10-25T10:50:15Z | |
dc.date.issued | 2007 | |
dc.identifier.citation | 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-. | |
dc.identifier.issn | 0021-9606 | es |
dc.identifier.uri | http://hdl.handle.net/11441/48087 | |
dc.description.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. | es |
dc.format | application/pdf | es |
dc.language.iso | eng | es |
dc.publisher | American Institute of Physics Publising LLC | es |
dc.relation.ispartof | Journal of Chemical Physics, 127 (22), 224507-. | |
dc.rights | Attribution-NonCommercial-NoDerivatives 4.0 Internacional | * |
dc.rights | Attribution-NonCommercial-NoDerivatives 4.0 Internacional | * |
dc.rights | Attribution-NonCommercial-NoDerivatives 4.0 Internacional | * |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/4.0/ | * |
dc.subject | Intramolecular relaxation | es |
dc.subject | Linear polymers | es |
dc.subject | Polarizability | es |
dc.title | Liquid methanol Monte Carlo simulations with a refined potential which includes polarizability, nonadditivity, and intramolecular relaxation | es |
dc.type | info:eu-repo/semantics/article | es |
dcterms.identifier | https://ror.org/03yxnpp24 | |
dc.type.version | info:eu-repo/semantics/publishedVersion | es |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | es |
dc.contributor.affiliation | Universidad de Sevilla. Departamento de Química Física | es |
dc.relation.publisherversion | http://dx.doi.org/10.1063/1.2801538 | es |
dc.identifier.doi | 10.1063/1.2801538 | es |
idus.format.extent | 14 p. | es |
dc.journaltitle | Journal of Chemical Physics | es |
dc.publication.volumen | 127 | es |
dc.publication.issue | 22 | es |
dc.publication.initialPage | 224507 | es |
dc.identifier.idus | https://idus.us.es/xmlui/handle/11441/48087 | |