Rovibrational bound states of SO2 isotopologues. I: Total angular momentum J = 0–10

• We report calculation of the exact rovibrational energy levels of SO2 for J = 0–10.
• We report sulfur isotope shifts of the SO2 isotopologues rovibrational frequencies.
• Coriolis coupling is treated exactly.
• All rovibrational levels are computed to a high level of numerical convergence.
• All of the rovibrational data exhibit near-perfect mass-dependent fractionation.

Isotopic variation of the rovibrational bound states of SO2 for the four stable sulfur isotopes 32–34,36S is investigated in comprehensive detail. In a two-part series, we compute the low-lying energy levels for all values of total angular momentum in the range J = 0–20. All rovibrational levels are computed, to an extremely high level of numerical convergence. The calculations have been carried out using the ScalIT suite of parallel codes. The present study (Paper I) examines the J = 0–10 rovibrational levels, providing unambiguous symmetry and rovibrational label assignments for each computed state. The calculated vibrational energy levels exhibit very good agreement with previously reported experimental and theoretical data. Rovibrational energy levels, calculated without any Coriolis approximations, are reported here for the first time. Among other potential ramifications, this data will facilitate understanding of the origin of mass-independent fractionation of sulfur isotopes in the Archean rock record—of great relevance for understanding the “oxygen revolution”.

Figure optionsDownload as PowerPoint slide