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.

Rotational spectroscopy of the thioformaldehyde isotopologues H 2 CS and H 2 C 34 S in four interacting excited vibrational states and an account on the rotational spectrum of thioketene, H 2 CCS

“…We have inspected calculated transition frequencies of H 2 CS [34] derived from a quantumchemically calculated potential energy surface that was refined taking evaluated experimental data [33] into account. We inspected J = 3 − 2 transition frequencies of the five lowest vibrational states and compared these with values derived from our second combined analysis.…”

“…There have also been numerous quantum-chemical calculations on structural or vibrational properties of H 2 CS, in particular in the past 30 years [27][28][29][30][31][32]. The existing experimental rotational and rovibrational data were evaluated recently [33], and the results were employed in a refinement of a quantum-chemically generated potential energy surface to generate a hightemperature line list of H 2 CS [34]. We mention furthermore calculations of the properties of isomers of thioformaldehyde [35,36].…”