Ab initio simulation of collision-induced intensity in the N2 fundamental

Sergei E. Lokshtanov; Andrei A. Vigasin; Beatrice Bussery-Honvault

doi:10.1117/12.724899

12 December 2006 Ab initio simulation of collision-induced intensity in the N₂ fundamental

Sergei E. Lokshtanov, Andrei A. Vigasin, Beatrice Bussery-Honvault

Proceedings Volume 6580, 15th Symposium on High-Resolution Molecular Spectroscopy; 65800D (2006) https://doi.org/10.1117/12.724899
Event: 15th Symposium on High-Resolution Molecular Spectroscopy, 2006, Nizhny Novgorod, Russian Federation

Abstract

Recent accurate observations [1] of collision-induced absorption (CIA) in the nitrogen and oxygen fundamentals pointed at the existence of the minimum in its integrated intensity temperature variation. This work aims at simulation of the CIA intensity in N₂ using quantum chemical complete potential energy and dipole surfaces for N₂-N₂ system. The absolute magnitude of CIA intensity was found to be fairly sensitive to the level of ab initio calculations, in particular to the quality of the basis set. The presence of the minimum on the integrated CIA temperature dependence was shown irrespective to the basis set, though its position is subject to notable variations. The capability of ab initio methods to correctly predict the CIA intensity in weakly interacting systems is clearly demonstrated.

Citation Download Citation

Sergei E. Lokshtanov, Andrei A. Vigasin, and Beatrice Bussery-Honvault "Ab initio simulation of collision-induced intensity in the N₂ fundamental", Proc. SPIE 6580, 15th Symposium on High-Resolution Molecular Spectroscopy, 65800D (12 December 2006); https://doi.org/10.1117/12.724899

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