Rovibrational bound states of SO2 isotopologues. II: Total angular momentum J = 11-20

Praveen Kumar, Bill Poirier

Research output: Contribution to journalArticle

8 Scopus citations

Abstract

In a two-part series, the rovibrational bound states of SO2 are investigated in comprehensive detail, for all four stable sulfur isotopes 32-34,36S. All low-lying rovibrational energy levels - both permutation-symmetry-allowed and not allowed - are computed, for all values of total angular momentum in the range J = 0-20. The calculations have carried out using the ScalIT suite of parallel codes. The present study (Paper II) examines the J = 11-20 rovibrational levels, providing symmetry and rovibrational labels for every computed state, relying on a new lambda-doublet splitting technique to make completely unambiguous assignments. Isotope shifts are analyzed, as is the validity of "J-shifting" as a predictor of rotational fine structure. Among other ramifications, this work will facilitate understanding of mass-independent fractionation of sulfur isotopes (S-MIF) observed in the Archean rock record - particularly as this may have arisen from self shielding. S-MIF, in turn is highly relevant in the broader context of understanding the "oxygen revolution".

Original languageEnglish
Pages (from-to)34-46
Number of pages13
JournalChemical Physics
Volume461
DOIs
StatePublished - Nov 5 2015

Keywords

  • Mass-independent fractionation
  • Rovibrational spectroscopy
  • Self-shielding
  • Sulfur dioxide isotopologues

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