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Title: Line mixing effects in isotropic Raman spectra of pure N{sub 2}: A classical trajectory study

Line mixing effects in the Q branch of pure N{sub 2} isotropic Raman scattering are studied at room temperature using a classical trajectory method. It is the first study using an extended modified version of Gordon's classical theory of impact broadening and shift of rovibrational lines. The whole relaxation matrix is calculated using an exact 3D classical trajectory method for binary collisions of rigid N{sub 2} molecules employing the most up-to-date intermolecular potential energy surface (PES). A simple symmetrizing procedure is employed to improve off-diagonal cross-sections to make them obeying exactly the principle of detailed balance. The adequacy of the results is confirmed by the sum rule. The comparison is made with available experimental data as well as with benchmark fully quantum close coupling [F. Thibault, C. Boulet, and Q. Ma, J. Chem. Phys. 140, 044303 (2014)] and refined semi-classical Robert-Bonamy [C. Boulet, Q. Ma, and F. Thibault, J. Chem. Phys. 140, 084310 (2014)] results. All calculations (classical, quantum, and semi-classical) were made using the same PES. The agreement between classical and quantum relaxation matrices is excellent, opening the way to the analysis of more complex molecular systems.
Authors:
 [1] ;  [2] ;  [3] ;  [4]
  1. Institute on Laser and Information Technologies, Russian Academy of Sciences (ILIT RAS), 2, Pionerskaya Str., 142190 Moscow, Troitsk (Russian Federation)
  2. Institut des Sciences Moléculaires d’Orsay (ISMO), CNRS (UMR8214) and Université Paris-Sud, Bât. 350, Campus d’Orsay F-91405 (France)
  3. Central Aerohydrodynamic Institute (TsAGI), Zhukovski, Moscow Region 140160 (Russian Federation)
  4. Institut de Physique de Rennes, UMR CNRS 6251, Université de Rennes 1, Campus de Beaulieu, Bât. 11B, F-35042 Rennes (France)
Publication Date:
OSTI Identifier:
22415352
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 18; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; COLLISIONS; COUPLING; CROSS SECTIONS; MIXING; MOLECULES; POTENTIAL ENERGY; RAMAN EFFECT; RAMAN SPECTRA; RELAXATION