Rotational spectroscopy of methyl mercaptan CH332SH at millimeter and submillimeter wavelengths

Abstract

We present a new global study of the millimeter (mm) wave, submillimeter (sub-mm) wave, and terahertz (THz) spectra of the lowest three torsional states of methyl mercaptan (CH3SH). New measurements have been carried out between 50 and 510 GHz using the Kharkiv mm wave and the Cologne sub-mm wave spectrometers whereas THz spectra records were used from our previous study. The new data, involving torsion–rotation transitions with J up to 61 and Ka up to 18, were combined with previously published measurements and fit using the rho-axis-method torsion–rotation Hamiltonian. The final fit used 124 parameters to give an overall weighted root-mean-square deviation of 0.72 for the dataset consisting of 6965 microwave (MW) and 16 345 far-infrared line frequencies sampling transitions within and between the ground, first, and second excited torsional states. This investigation presents a two-fold expansion in the J quantum numbers and a significant improvement in the fit quality, especially for the MW part of the data, thus allowing us to provide more reliable predictions to support astronomical observations.