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Título
Infrared spectral profiles in liquids and atom-diatom interactions
Autor(es)
Materia
Diátomos
Diatoms
Atomos
Infrared spectrocopy
Atoms
Espectroscopía de infrarrojos
Fecha de publicación
2004
Editor
American Institute of Physics (Nueva York, Estados Unidos)
Citación
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.
Resumen
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.
Descripción
Perfiles de espectro infrarrojo en líquidos e interacciones átomo-diátomo.
URI
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