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Pure rotational R(0) and R(1) lines of CO in Ar baths: experimental broadening, shifting and mixing parameters in a wide pressure range versus ab initio calculations.

M Yu TretyakovE A SerovD S MakarovI N VilkovG Yu GolubiatnikovT A GalaninaM A KoshelevAleksandr A BalashovA A SimonovaFranck Thibault
Published in: Physical chemistry chemical physics : PCCP (2022)
The results of a rigorous study of the two first pure rotational transitions of CO perturbed by Ar are presented. The experimental part is based on the use of three different spectrometers covering together the pressure range from 0.02 up to 1500 torr. The measurement results of collisional line shape parameters are supported by fully ab initio calculations, which are in remarkable agreement with retrieved data. A sub-percent uncertainty of line intensity measurements is achieved and the first firm evidence that the resonance spectrum of CO is observed on the continual pedestal is given. We analyze the results of our ab initio calculations on the basis of early analytical theories and demonstrate a good general applicability of the latter to the CO-Ar collisional system.
Keyphrases
  • density functional theory
  • molecular dynamics
  • molecular dynamics simulations
  • monte carlo
  • energy transfer
  • big data
  • mass spectrometry
  • data analysis