TY - JOUR
T1 - Rovibrational bound states of SO2 isotopologues. I
T2 - Total angular momentum J = 0-10
AU - Kumar, Praveen
AU - Ellis, Joseph
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 . 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 authors also acknowledge NASA collaborators Millard Alexander, Hua Guo, and Amy Mullin, for many useful discussions. One author (Kumar) would like to acknowledge Corey Petty, for his assistance with both the computing clusters and with ScalIT . Calculations presented in this paper were performed using the ScalIT suite of parallel codes.
Publisher Copyright:
© 2015 Elsevier B.V. All rights reserved.
PY - 2015/4/15
Y1 - 2015/4/15
N2 - 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".
AB - 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".
KW - Quantum dynamics
KW - Rovibrational spectroscopy
KW - Sulfur dioxide isotopologues
UR - http://www.scopus.com/inward/record.url?scp=84923827984&partnerID=8YFLogxK
U2 - 10.1016/j.chemphys.2015.02.007
DO - 10.1016/j.chemphys.2015.02.007
M3 - Article
AN - SCOPUS:84923827984
VL - 450-451
SP - 59
EP - 73
JO - Chemical Physics
JF - Chemical Physics
SN - 0301-0104
ER -