Article ID Journal Published Year Pages File Type
1410895 Journal of Molecular Structure 2010 7 Pages PDF
Abstract

A quantum stochastic simulation of the rotational motion of HCl molecules diluted in fluid Ar is presented at both sub-critical and supercritical temperatures. Simulated spectra are compared with the experimental data on the fundamental vibration–rotation IR band profiles for HCl in mixtures with dense Ar obtained at different thermodynamic states. Features of the observed triple PQR band structure are reproduced by simulations in a reasonable agreement with the experiment. A comparative study is made with the results of alternative classical molecular dynamics and classical stochastic simulations. The solute orientational relaxation, the relaxation time scales involved, the statistical properties of the nearest neighbor environment, and the nature of the central Q-branch are discussed.

Related Topics
Physical Sciences and Engineering Chemistry Organic Chemistry
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