TY - JOUR
T1 - Rovibrational bound states of SO2 isotopologues. II
T2 - Total angular momentum J = 11-20
AU - Kumar, Praveen
AU - Poirier, Bill
N1 - Funding Information:
This work was largely supported by a research Grant ( NNX13AJ49G-EXO ) from NASA Astrobiology , together with both a research Grant ( CHE-1012662 ) and a CRIF MU instrumentation Grant ( CHE-0840493 ) from the National Science Foundation . Additional support from The Robert A. Welch Foundation (D-1523) is also acknowledged. The authors gratefully acknowledge the following entities for providing access and technical support of their respective computing clusters: the Texas Tech University High Performance Computing Center, for use of the Hrothgar facility; NSF CHE-0840493 and the Texas Tech University Department of Chemistry and Biochemistry, for use of the Robinson cluster; the Texas Advanced Computing Center, for use of the Lonestar facility. The authors also acknowledge NASA collaborators Millard Alexander, Hua Guo, and Amy Mullin, for many useful discussions. Calculations presented in this paper were performed using the ScalIT suite of parallel codes.
Publisher Copyright:
© 2015 Elsevier B.V. All rights reserved.
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
SN - 0301-0104
VL - 461
SP - 34
EP - 46
JO - Chemical Physics
JF - Chemical Physics
ER -