Reliable IR Line Lists for N2O and OCS Isotopologues for High Temperature Applications up to 2000 K
To address the needs of planetary and exoplanetary atmosphere studies towards JWST, HWO and future IR astronomy missions, theoretical IR line lists of Carbonyl Sulfide (OCS) and Nitrous Oxide (N2O) are generated to provide complete, reliable, and consistent IR reference data in the range of 0 - 15,000 cm-1, or wavelength longer than 0.67 Å, for temperature up to 2000 K. The line lists are quantum mechanically computed using spectroscopically accurate potential energy surfaces empirically refined with reliable high-resolution experimental data, and high-quality dipole moment surfaces constructed at CCSD(T) level with aug-cc-pVT/Q/5(+d)Z basis and extrapolations to complete basis set limit. The Ames N2O line list includes the primary isotopologue 14N2 16O (denoted "446") with J=0-210 and E' up to 25,000 cm-1, and 11 minor isotopologues of 15N and 17/18O with J=0-150 and lower E' cutoffs. For OCS, Ames "natural" 296 K line list includes 12 most abundant isotopologues. The intensity contribution of OCS minor isotopologues at higher temperature is non-negligible, e.g., 8.6 ± 4.9% at 1000 K. The 16O12C32S (93.7%) and 16O12C34S (4.2%) transitions are computed with J=0-240 and E'< 22,000 cm-1, plus J=0-150 and E' < 16,000 cm-1 for five more minor isotopologues. Reliable Effective Hamiltonian models (e.g., NOSL-296 for 14N2 16O), experimental data collections, and reliable HITRAN or MARVEL levels are combined with quantum rovibrational calculations to deliver accurate and consistent empirical corrections for line positions. The reliability and accuracy of our IR intensity predictions are demonstrated by comparison with available databases, line lists, and experiments, at both room temperature and at high temperature. The line lists will be freely available to public online at ZENODO and NAS data portal. We acknowledge the financial support from NASA XRP and APRA programs.