Calculating the non-LTE spectra of small molecules using the ExoMol Database
Our new methodology  for calculating the non-LTE line lists of small molecules using the ExoMol Database (www.exomol.com)  is presented here, and compared against experimentally obtained spectra. We use a simplistic 1D approach based on the Harmonic approximation to model the intensity pattern of the Δv = 1 and the Δv = 2 bands of 12C16O experimental spectra. We achieve this by simulating the corresponding non-LTE vibrational populations of CO produced by formamide glow discharge . We also demonstrate that our 1D model can be used for the full formamide discharge spectra between 2000 cm-1 – 5000 cm-1, and can model spectra containing up to six non-LTE molecules; including linear and non-linear triatomics, and both hetero- and homodiatomics. Excellent agreement with experiment is achieved in both cases.
 V. H. J. Clark, S. N. Yurchenko, Phys. Chem. Chem. Phys., 2021, 23, 11990-12004
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 A. Pastorek, S. Civiš , V. H. J. Clark, S. N. Yurchenko, M. Ferus, J. Quant. Spectrosc. Radiat. Transf., 2021, 262, 107521