Data for: Quantitative Validation of Ames IR Intensity and New Line Lists for 32/33/34S16O2, 32S18O2 and 16O32S18O

Published: 9 January 2019| Version 1 | DOI: 10.17632/ybc5m64rwz.1
Xinchuan Huang, Timothy Lee, david schwenke


Three high-resolution IR line sets are reported for 32/33/34S16O2, 32S18O2 and 16O32S18O isotopologues combining the experimental line positions or Effective Hamiltonian (EH) models that experimental spectroscopists published after 2009 and the theoretical IR intensities taken from Ames-296K IR Line lists. The “New Lines Sets” include experimentally measured line positions, the “Expanded Line Sets” are based on rovibrational levels derived from experimental line positions and reliable ground state (GS) EH models; the “Ames + MARVEL” sets utilize the levels reported in a recent MARVEL analysis. Compared to the limited data, 7(2) segments for 32S16O2 (34S16O2), in HITRAN, these line sets have significantly improved coverage up to 4000 cm-1. Some of the missing bands can be traced to the unpublished experimental data. The isotopologue consistency of the intensity data in these line sets will help identify the uncertainties and defects in the experimental dipole models, as shown in the comparison of the 1+2 and 2+3 bands. These line sets are good candidates for the next HITRAN update, if line shape parameters are available. The line sets and latest updates can be downloaded from the Ames Molecular Spectroscopic Database at



Theoretical Chemistry, Infrared Spectroscopy, Computational Spectroscopy, Isotope Effects, Effective Hamiltonian Development, Astronomic Spectroscopy, Interstellar Abundance, Sulphur Dioxide, Database, Atmosphere Modelling