ExoMol line lists – XLVIII. High-temperature line list of thioformaldehyde (H2CS)

Abstract

A comprehensive rotation-vibration (ro-vibrational) line list of thioformaldehyde (1H212C32S) that is applicable for elevated temperatures (2000K) is presented. The new MOTY line list covers the 0 to 8000 cm−1 range (wavelengths λ > 1.3μm and contains around 43.5billion transitions between 52.3million states with rotational excitation up to J = 120. Line list calculations utilise a newly determined empirically refined potential energy surface (PES) – the most accurate H2CS PES to date – a previously published high-level ab initio dipole moment surface, and the use of an exact kinetic energy operator for solving the ro-vibrational Schrödinger equation. Post-processing of the MOTY line list is performed by replacing calculated energy levels with empirically-derived values, vastly improving the accuracy of predicted line positions in certain spectral windows and making the line list suitable for high-resolution applications. The MOTY line list is available from the ExoMol database at www.exomol.com and the CDS astronomical database

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