Molecular dynamics simulations for CO2 spectra. IV. Collisional line-mixing in infrared and Raman bands (Articolo in rivista)

Type
Label
  • Molecular dynamics simulations for CO2 spectra. IV. Collisional line-mixing in infrared and Raman bands (Articolo in rivista) (literal)
Anno
  • 2013-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1063/1.4811518 (literal)
Alternative label
  • J. Lamouroux, J.-M. Hartmann, H. Tran, B. Lavorel, M. Snels, S. Stefani and G. Piccioni (2013)
    Molecular dynamics simulations for CO2 spectra. IV. Collisional line-mixing in infrared and Raman bands
    in Journal of chemical physics online
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • J. Lamouroux, J.-M. Hartmann, H. Tran, B. Lavorel, M. Snels, S. Stefani and G. Piccioni (literal)
Pagina inizio
  • 244310-1 (literal)
Pagina fine
  • 244310-6 (literal)
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  • http://dx.doi.org/10.1063/1.4811518 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 138 (literal)
Rivista
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  • 6 (literal)
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  • Laboratoire Interuniversitaire des Systèmes Atmosphériques (LISA), CNRS UMR 7583, Universités Paris Est Créteil et Paris Diderot, Institut Pierre-Simon Laplace, Université Paris Est Créteil, 94010 Créteil Cedex, France 2 Laboratoire Interdisciplinaire Carnot de Bourgogne, Faculté des Sciences Mirande, CNRS UMR 6303 et Université de Bourgogne, BP 47870, 21078 Dijon Cedex, France 3 ISAC-CNR, Via del Fosso del Cavaliere, 100 00133 Rome, Italy 4 IAPS-INAF, Via del Fosso del Cavaliere, 100 00133 Rome, Italy (literal)
Titolo
  • Molecular dynamics simulations for CO2 spectra. IV. Collisional line-mixing in infrared and Raman bands (literal)
Abstract
  • Ab initio calculations of the shapes of pure CO2 infrared and Raman bands under (pressure) conditions for which line-mixing effects are important have been performed using requantized classical molecular dynamics simulations. This approach provides the autocorrelation functions of the dipole vector and isotropic polarizability whose Fourier-Laplace transforms yield the corresponding spectra. For that, the classical equations of dynamics are solved for each molecule among several millions treated as linear rigid rotors and interacting through an anisotropic intermolecular potential. Two of the approximations used in the previous studies have been corrected, allowing the consideration of line-mixing effects without use of any adjusted parameters. The comparisons between calculated and experimental spectra under various conditions of pressure and temperature demonstrate the quality of the theoretical model. This opens promising perspectives for first principle ab initio predictions of line-mixing effects in absorption and scattering spectra of various systems involving linear molecules. (literal)
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