Line-shape parameters and their temperature dependence for self-broadened CO2 lines in the 296 K- 1250 K range by requantized classical molecular dynamics simulations
Abstract
Line-shape parameters for self-broadened CO2 transitions are predicted for temperatures
ranging from 296 K to 1250 K, using requantized molecular dynamics simulations (rCMDS).
The line broadening coefficient, the speed dependence component and the first-order line-
mixing coefficient for lines with rotational quantum number from 2 to 100, have been
determined from fits of the rCMDS spectra with the Voigt and speed dependent Voigt
profiles. These parameters and their temperature dependences were compared with recent
high-quality measurements at both room and high temperatures, showing good agreements for
all considered parameters. In particular, this study highlights that the temperature dependence
of the speed dependent Voigt line broadening coefficient in the HITRAN database needs to be
corrected. Additionally, we demonstrate that the temperature dependence for the speed
dependence of the line broadening differs from that of the line broadening, contrary to the
assumption widely used in the literature. These findings confirm the quality of theoretical
predictions using rCMDS. The data provided can be used to complete and improve
spectroscopic databases for various applications.
Origin | Files produced by the author(s) |
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