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Theoretical rotation-vibration spectrum of thioformaldehyde


Polyak,  Iakov
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

Thiel,  Walter
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Yachmenev, A., Polyak, I., & Thiel, W. (2013). Theoretical rotation-vibration spectrum of thioformaldehyde. The Journal of Chemical Physics, 139, 204309/1-204309/14. doi:10.1063/1.4832322.

We present a variational calculation of the first comprehensive T = 300 K rovibrational line list for thioformaldehyde, H2CS. It covers 41 809 rovibrational levels for states up to J max = 30 with vibrational band origins up to 5000 cm−1 and provides the energies and line intensities for 547 926 transitions from the ground vibrational state to these levels. It is based on our previously reported accurate ab initio potential energy surface and a newly calculated ab initio dipole moment surface. Minor empirical adjustments are made to the ab initio equilibrium geometry to reduce systematic errors in the predicted intra-band rotational energy levels. The rovibrational energy levels and transition intensities are computed variationally by using the methods implemented in the computer program TROVE. Transition wavelengths and intensities are found to be in excellent agreement with the available experimental data. The present calculations correctly reproduce the observed resonance effects, such as intensity borrowing, thus reflecting the high accuracy of the underlying ab initio surfaces. We report a detailed analysis of several vibrational bands, especially those complicated by strong Coriolis coupling, to facilitate future laboratory assignments.