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dc.contributor.author | Medina Domínguez, Alejandro | es_ES |
dc.contributor.author | Roco, J. M. M. | es_ES |
dc.contributor.author | Calvo Hernández, Antonio | es_ES |
dc.contributor.author | Velasco Maíllo, Santiago | es_ES |
dc.date.accessioned | 2009-10-07T11:05:44Z | |
dc.date.available | 2009-10-07T11:05:44Z | |
dc.date.issued | 2004 | es_ES |
dc.identifier.citation | Medina Domínguez, A., Mateos Roco,J. M., Calvo Hernández, A., and Velasco Maíllo, S. (2004). Infrared spectral profiles in liquids and atom-diatom interactions. "Journal of Chemical Physics", 121(13), 1-8. | es_ES |
dc.identifier.uri | http://hdl.handle.net/10366/19214 | es_ES |
dc.description | Perfiles de espectro infrarrojo en líquidos e interacciones átomo-diátomo. | es_ES |
dc.description.abstract | Molecular dynamics simulations of the infrared spectrum of a generic simple polar diatomic in a liquid nonpolar solvent allow to reproduce the different prototypical experimental line shapes of this kind of systems. This is feasible by using different solute-solvent anisotropic potentials at fixed thermodynamic conditions. In the limit cases, the rotation of the diatomic is explained in terms ofa quasifree motion or a rotational diffusion evolution and the spectra show a doublet structure formed by P and R branches or a unique collapsed branch, respectively. When the profile contains three branches, including an intense Q branch in the vicinity of the center of the band, rotationalevolution presents a particular hindering that can be understood by studying the influence on rotational spectral densities of the different time scales involved in rotational relaxation.Cancellation/enhancement effects among spectral density terms arising from intermediate and long times (0.4 1 ps) are essential to understand rotational hindering. | es_ES |
dc.format.extent | 8 p. | es_ES |
dc.format.mimetype | application/pdf | es_ES |
dc.language | Ingés | es_ES |
dc.language.iso | eng | es_ES |
dc.publisher | American Institute of Physics (Nueva York, Estados Unidos) | es_ES |
dc.relation.requires | Adobe Acrobat | es_ES |
dc.rights | Attribution-NonCommercial-NoDerivs 3.0 Unported | |
dc.rights.uri | https://creativecommons.org/licenses/by-nc-nd/3.0/ | |
dc.subject | Diátomos | es_ES |
dc.subject | Diatoms | es_ES |
dc.subject | Atomos | es_ES |
dc.subject | Infrared spectrocopy | es_ES |
dc.subject | Atoms | es_ES |
dc.subject | Espectroscopía de infrarrojos | |
dc.title | Infrared spectral profiles in liquids and atom-diatom interactions | es_ES |
dc.type | info:eu-repo/semantics/article | es_ES |
dc.rights.accessRights | info:eu-repo/semantics/openAccess |