Non-empirical calculations of rotovibrational band wings: Carbon dioxide – rare gas mixtures

Daniil V. Oparin, Nikolai N. Filippov, Ivan M. Grigoriev, Alexander P. Kouzov

Research outputpeer-review

1 Citation (Scopus)

Abstract

We consider spectral characteristics of rotational perturbation for CO2-Rg collisions (Rg = Ar, Xe) using molecular torques time correlation function and three-dimensional classical trajectories without several conventionally used simplifications. The results are applied to the band wing calculation. The calculated wing profiles depend on the potential energy surface and agree well with the experimental data. The relative contributions of collision-induced absorption and the role of dimer absorption are discussed.
Original languageEnglish
Article number106950
Number of pages7
JournalJournal of Quantitative Spectroscopy and Radiative Transfer
Volume247
Early online date9 Mar 2020
DOIs
Publication statusPublished - May 2020

Scopus subject areas

  • Radiation
  • Atomic and Molecular Physics, and Optics
  • Spectroscopy

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