TY - JOUR
T1 - A complete list of He-pressure-broadening coefficient of CO2 lines from 100 K to 3000 K for planet and exoplanet opacity calculations
AU - Hendaoui, Faten
AU - Hartmann, Jean Michel
AU - Aroui, Hassen
AU - Tran, Ha
N1 - Publisher Copyright:
© 2025 Elsevier Inc.
PY - 2026/2/1
Y1 - 2026/2/1
N2 - He pressure-broadening coefficients of CO2 lines were predicted over a wide temperature range (100−3000 K) using requantized classical molecular dynamics simulations (rCMDS). This approach, based on the use of an ab initio intermolecular interaction potential, Newtonian equations of motion, and a requantized procedure, enables the calculation of the spectral density of He-broadened CO2 spectra. The resulting spectra were fitted with the usual Voigt profile to deduce He-broadening coefficients. Requantization was calibrated to match the rCMDS-predicted broadenings coefficients to quantum scattering results at room temperature, available for thirteen lines, computed with the same potential. Comparisons between rCMDS and quantum calculations at 123 K and 760 K showed very good agreements. Excellent agreements with experimental data were also observed at 123 K, 160 K, 565 K, and 760 K. rCMDS calculations were then extended to several temperatures up to 3000 K, enabling prediction of broadening coefficients for rotational quantum numbers up to J = 240, where no prior theoretical or experimental data exist. The temperature dependence of the broadening coefficients was then modeled using either a double power-law model when applicable or the usual single power law. The resulting dataset provides He-broadening coefficients of CO2 lines for J up to 166 for any temperature between 100 K and 3000 K. These results represent the most comprehensive set of line-shape parameters for CO2 perturbed by He, providing improved input for spectroscopic databases and for opacity modeling in planetary and exoplanetary atmospheres.
AB - He pressure-broadening coefficients of CO2 lines were predicted over a wide temperature range (100−3000 K) using requantized classical molecular dynamics simulations (rCMDS). This approach, based on the use of an ab initio intermolecular interaction potential, Newtonian equations of motion, and a requantized procedure, enables the calculation of the spectral density of He-broadened CO2 spectra. The resulting spectra were fitted with the usual Voigt profile to deduce He-broadening coefficients. Requantization was calibrated to match the rCMDS-predicted broadenings coefficients to quantum scattering results at room temperature, available for thirteen lines, computed with the same potential. Comparisons between rCMDS and quantum calculations at 123 K and 760 K showed very good agreements. Excellent agreements with experimental data were also observed at 123 K, 160 K, 565 K, and 760 K. rCMDS calculations were then extended to several temperatures up to 3000 K, enabling prediction of broadening coefficients for rotational quantum numbers up to J = 240, where no prior theoretical or experimental data exist. The temperature dependence of the broadening coefficients was then modeled using either a double power-law model when applicable or the usual single power law. The resulting dataset provides He-broadening coefficients of CO2 lines for J up to 166 for any temperature between 100 K and 3000 K. These results represent the most comprehensive set of line-shape parameters for CO2 perturbed by He, providing improved input for spectroscopic databases and for opacity modeling in planetary and exoplanetary atmospheres.
KW - CO2
KW - Collisional broadening
KW - Exoplanet atmospheres
KW - Molecular spectroscopy
KW - Radiative transfer
UR - https://www.scopus.com/pages/publications/105020314881
U2 - 10.1016/j.icarus.2025.116861
DO - 10.1016/j.icarus.2025.116861
M3 - Article
AN - SCOPUS:105020314881
SN - 0019-1035
VL - 445
JO - Icarus
JF - Icarus
M1 - 116861
ER -