Hunting for Sulfur-containing Molecules in Space: A Spectroscopic Characterization of Cyclopropenethione Based on High-level Ab Initio Calculations

Hunting for Sulfur-containing Molecules in Space: A Spectroscopic Characterization of Cyclopropenethione Based on High-level Ab Initio Calculations

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Cyclopropenethione falls into the class of complex organic molecules but has not yet been observed in the interstellar medium or any circumstellar replica beach walk candle disks.However, its existence is very likely, and thus this study provides high-level ab initio predictions, which may serve as reference data for future observations or experimental work.Rovibrational configuration interaction theory based on multidimensional potential energy surfaces being obtained from explicitly correlated coupled-cluster calculations has been used to predict the fundamental vibrational modes, usc trojans snapback hat the microwave spectrum, and low-lying rovibrational transitions.

Rotational constants as well as quartic and sextic centrifugal distortion constants were obtained from vibrational perturbation theory.