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Article Dans Une Revue Journal of Chemical Physics Année : 2014

Line broadening of confined CO gas: From molecule-wall to molecule-molecule collisions with pressure

Résumé

The infrared absorption in the fundamental band of CO gas confined in porous silica xerogel has been recorded at room temperature for pressures between about 5 and 920 hPa using a high resolution Fourier transform spectrometer. The widths of individual lines are determined from fits of measured spectra and compared with ab initio predictions obtained from requantized classical molecular dynamics simulations. Good agreement is obtained from the low pressure regime where the line shapes are governed by molecule-wall collisions to high pressures where the influence of molecule-molecule interactions dominates. These results, together with those obtained with a simple analytical model, indicate that both mechanisms contribute in a practically additive way to the observed linewidths. They also confirm that a single collision of a molecule with a wall changes its rotational state. These results are of interest for the determination of some characteristics of the opened porosity of porous materials through optical soundings.
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Dates et versions

hal-00944444 , version 1 (10-02-2014)

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Citer

Jean-Michel Hartmann, C. Boulet, Jean Vander Auwera, Mohamed Bouazaoui, Bruno Capoen, et al.. Line broadening of confined CO gas: From molecule-wall to molecule-molecule collisions with pressure. Journal of Chemical Physics, 2014, 140 (064302), pp.064302-1. ⟨10.1063/1.4864205⟩. ⟨hal-00944444⟩
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