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Medina Domínguez, Alejandro Roco, J. M. M. Calvo Hernández, Antonio Velasco Maíllo, Santiago 2009-10-07T11:05:44Z 2009-10-07T11:05:44Z 2004 A. Medina, J. M. M. Roco, A. Calvo Hernández, S. Velasco; Infrared spectral profiles in liquids and atom-diatom interactions. J. Chem. Phys. 1 October 2004; 121 (13): 6353–6360. https://doi.org/10.1063/1.1789937 http://hdl.handle.net/10366/19214 10.1063/1.1789937 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. eng https://creativecommons.org/licenses/by-nc-nd/3.0/ info:eu-repo/semantics/openAccess Attribution-NonCommercial-NoDerivs 3.0 Unported Diátomos Diatoms Atomos Infrared spectrocopy Atoms Espectroscopía de infrarrojos Infrared spectral profiles in liquids and atom-diatom interactions info:eu-repo/semantics/article