TY - JOUR

T1 - Rovibrational bound states of SO2 isotopologues. II

T2 - Total angular momentum J = 11-20

AU - Kumar, Praveen

AU - Poirier, Bill

PY - 2015/11/5

Y1 - 2015/11/5

N2 - 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".

AB - 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".

KW - Mass-independent fractionation

KW - Rovibrational spectroscopy

KW - Self-shielding

KW - Sulfur dioxide isotopologues

UR - http://www.scopus.com/inward/record.url?scp=84942024160&partnerID=8YFLogxK

U2 - 10.1016/j.chemphys.2015.08.025

DO - 10.1016/j.chemphys.2015.08.025

M3 - Article

AN - SCOPUS:84942024160

VL - 461

SP - 34

EP - 46

JO - Chemical Physics

JF - Chemical Physics

SN - 0301-0104

ER -