Modified Complex Robert-Bonamy calculations of line shape parameters for the CO2-H2O collision system

Abstract

Modified Complex Robert-Bonamy calculations were made for the CO2-H2O collision system using an intermolecular potential comprised of quadrupole-dipole, quadrupole-quadrupole, Lennard-Jones atom-atom, induction, and London dispersion terms. The initial atom-atom parameters were obtained using combination rules and the other parameters from taken from the literature. The intermolecular potential was then adjusted to give results that agree with the measurements of Sung et al. [Can. J. Phys. 87,469-484, 2009]. The final potential results (pot 46) compared with the data of Sung et al. have an average percent difference of 0.07 and a standard deviation of 1.096 %. Calculations were then made for all transitions in the 00011-00001 band with J” from 0 to 120 at 13 temperatures from 200 to 3000 K. The speed dependence of the half-width and line shift were computed for use in more advanced line shape models. The temperature dependence of the half-widths and line shifts were determined using the double power-law (DPL) model of Gamache and Vispoel [JQSRT 217, 440-452, 2018].