Mixed classical quantum dynamical simulation of mid-infrared Q branch of HCl diluted in Ar

• Published in: Journal of molecular liquids 2014-09, Vol.197, p.184-190
• Main Authors: Padilla, Antonio, Pérez, Justo
• Format: Article
• Language: English
• Subjects: Diatomic absorption spectra; Mixed classical quantum dynamics simulation; Q-branch
• ISSN: 0167-7322; 1873-3166
• DOI: 10.1016/j.molliq.2014.04.035

We have developed a mixed classical quantum dynamical simulation technique which has been applied to the study of fundamental bands of HCl diluted in dense Ar at different thermodynamic conditions. This technique is an improvement of the stochastic simulation method developed in a previous work, in which the stochastic treatment of the diatomic neighborhood has been replaced by a molecular dynamics description. Like the previous stochastic method, the technique introduced in this work explains the presence in the spectral bands of a triplet P–Q–R branch structure, similar to that observed in the experimental vibro-rotational profiles. We have studied the quantum effects on the diatomic line shapes, the spectral repercussion of the P2 symmetry terms of the solute–solvent anisotropic potential, and the spectral modifications due to the alternative description of a diatomic environment with a stochastic or a dynamical model. Also, we have determined the orientational correlation times and the statistical parameters associated to the anisotropic interaction. [Display omitted] •Mixed classical quantum dynamics•Spectroscopy in liquid phase•HCl–Ar absorption spectra•Simulation of the infrared spectroscopy