Rayleigh-Brillouin light scattering spectra of CO2 from molecular dynamics

Rayleigh-Brillouin light scattering spectra of CO2 at ultraviolet wavelengths are computed from molecular dynamics which depends on intermolecular potentials only. We find excellent agreement with state of the art experimental data. This agreement was reached in a minimal computational box with side...

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Bibliographic Details
Published in:The Journal of chemical physics 2019-08, Vol.151 (6)
Main Authors: Jamali, Seyed Hossein, de Groen, Mariette, Moultos, Othonas A., Hartkamp, Remco, Vlugt, Thijs J. H., Ubachs, Wim, van de Water, Willem
Format: Article
Language:English
Subjects:
Carbon dioxide
Kinetic theory
Light scattering
Molecular dynamics
Physics
Ultraviolet spectra
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Summary:Rayleigh-Brillouin light scattering spectra of CO2 at ultraviolet wavelengths are computed from molecular dynamics which depends on intermolecular potentials only. We find excellent agreement with state of the art experimental data. This agreement was reached in a minimal computational box with sides one scattering wavelength long and integrating the classical trajectories over 20 ns. We also find complete consistency with models based on kinetic theory, which take known values of the transport coefficients as input.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.5110676