Expanded OCS line list dataset on the basis of "Accurate potential energy surface, dipole moment surface, and IR line lists for OCS isotopologues up to 2000 K"

Ames Theoretical IR line list data for 24 OCS isotopologues, as an expanded dataset on the basis of X. Huang, I.E. Gordon, T. Bertin, D.W. Schwenke, and T.J. Lee, "Accurate Potential Energy Surface, Dipole Moment Surface, and IR Line Lists for OCS Isotopologues up to 2000 K", JQSRT 339 (2025), 109425 [part of JQSRT special issue for HITRAN2024] DOI: 10.1016/j.jqsrt.2025.109425 (open access) Previously released Ames OCS datasets (Part 1 and Part 2) consisted of the Ames-1 PES, ab initio DMS fits, Ames-296K "natural" line list (iso#1-#12), and Ames-2000K line list (iso#1-#7), with reliable energy level corrections derived from Ames vs. HITRAN/CDMS/MARVEL comparisons. Recommended for applications requiring experiment-based line positions for major isotopologues or higher temperatures. See details in the paper. This dataset provides original, uncorrected, theoretical IR line lists of each of the 24 stable OCS isotopologues, computed at 296 K using the same semi-empirically refined potential energy surface (PES) "Ames-1", and the ab initio dipole moment surfaces (DMS) accurately fitted at CCSD(T)/aug-cc-pV(T/Q/5+d)Z CBS level up to 15,000 cm-1 or 20,000 cm-1. The CBS DMS fits are adopted mainly for consistency, while two variants (15K vs 20K, dms vs dms2) are kept to check the band-iso specific sensitivity in the future, and to compare with the av5dz-DMS based 622/624 intensities in the paper (Part 1 and Part 2). We recommend this dataset for completeness and consistency across isotopologues, comparison with previously published (corrected) line lists, alternative data for modeling and simulations, and reference for future experiments and modeling on weak bands, highly accurate IR intensity, and isotopologues. The individual iso line list files use energy cutoff E"<16,000 cm-1 (or 18,000 cm-1 for iso #1 and #2), J=0-150 (or 240 for iso #1 and #2), and line intensity cutoff S(296K) > 1E-31 cm/molecule at 100% abundance. Data format: iso, wn, S(296), A21, E", (v1,v2,l2,v3)', (v1,v2,l2,v3)'', (J, ip, is, #ir)', (J, ip, is, #ir)'', J', J'', and e/f wang's symmetry for upper and lower states. The ocslist.v1.f90 in Part 1 can be used to generate line broadening parameters. The vibrational state labels in this list are taken from the leading basis of the eigenstates generated from variational CI calculations, they are for reference only. The assignments of low-energy states can be corrected or synchronized to experiments and/or effective Hamiltonian (EH) models. New measurements at high energies and improvement of global EH models are needed. The PES and DMS subroutines/coefficients in ocs.Ames-1.PES.and.Ames.DMS.zip are identical to the same file in Part 1. For convenience, a composite "natural" OCS list is generated by scaling the line intensity at 296 K by the isotopologue abundances below, including 10 million lines from all 24 isos. See ocs.natural.list.24isos.Ames-1.cbsdms.original.296K.1E-31.dat.xz. List of 24 OCS stable isotopologues, abundance adopted in "natural" list, degeneracy, partition sum/degeneracy, and number of lines in a composite "natural" OCS line list in the range of 0 - 16,000 cm-1. # iso abundance degeneracy Q(296K)/g_i #lines_S(296K)>1E-31 1 622 0.937395 1 1216.3531 2808648 2 624 0.0415828 1 1248.7498 1375962 3 632 0.0105315 2 1237.2603 1065856 4 623 0.00739908 4 1232.8315 894745 5 822 0.00187967 1 1304.8652 656082 6 634 0.000467176 2 1270.7865 485780 7 722 3.495401E-4 6 1261.3804 416926 8 626 1.973792E-4 1 1279.2427 368199 [The Q(296) value for iso#8 was wrong in Table 1 of paper] 9 824 8.338207658E-5 1 1341.1113 29289810 633 8.1122392E-5 8 1254.3087 30532711 832 2.0822896E-5 2 1326.9195 20983312 724 1.6127569E-5 6 1295.7075 18463813 823 0.000015413294 4 1323.2902 18267914 732 0.000003859854 12 1282.8599 12861115 723 0.000002857098 24 1278.8357 11084016 636 0.000002134800 2 1302.3774 10905317 834 0.000000941011 2 1364.3377 8567518 826 0.000000405613 1 1375.2997 6203119 734 0.000000174431 12 1318.3397 4920320 833 0.000000166706 8 1345.9362 4854721 726 0.000000075187 6 1328.0541 3612822 733 0.000000030902 48 1300.8965 27753 23 836 0.000000004387 2 1399.6730 1357424 736 0.000000000813 12 1351.8080 6385[Recommend to use Einstein-A coefficients for calculation, to avoid abundance discrepancies. e.g., iso#9 abundance should use 8.7003989E-5 instead]