Torsional States and Tunneling Probability in HOSOH, DOSOD, and DOSOH Molecules Analyzed at the CBS Limit.

Torsional vibrations of a sulfoxylic acid molecule (HOSOH) and its two deuterated isotopologues were analyzed for the first time. Harmonic and anharmonic calculations of the vibrational frequencies of the trans- and cis-conformers were performed. More rigorous consideration of the torsional vibrations was made based on 2D potential energy and kinematic coefficient surface calculations.