Ames-296K and Ames-2000K (Part 1) IR line lists for OCS as reported in "Accurate Potential Energy Surface, Dipole Moment Surface, and IR Line Lists for OCS Isotopologues up to 2000 K"

Ames-296K and Ames-2000K IR line lists files for Carbonyl Sulfide (OCS)

as supplementary files to          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)

[Updates on 2025-03-02 (v1.1):  energy levels of iso #3-#7 are extended from J=0-150 to J=0-240; the paritition sum file for iso#1-#7 is also updated]

Note: Part 2 of Ames-2000K dataset is stored on AHED (DOI: 10.48667/6hcw-n617), for 9000 - 15,000 cm-1 range.

Ames-296K line list includes 9 million lines of 12 most abundant OCS isotopologues (from 622 to 724), covering the range of 0 - 15000 cm-1, or wavelength longer than 0.67 micron, with abundance-scaled S(296K) > 10-31 cm/molecule, and Jmax up to 240 (for 622 and 624) or 150 (for other minor isotopologues), including line profile parameters for air-, self-, He-, and H2-broadening.

Line positions are computed on Ames-1 PES which was refined using selected high-resolution experimental and HITRAN data with 0.007-0.01 cm-1 accuracy up to 14,000 cm-1, and enhanced by empirical corrections consistently determined using reliable CDMS, HITRAN, MARVEL (622), and experimental data.  Line intensities are computed using Ames-1 PES based wavefunctions and pure ab initio CCSD(T)/aug-cc-pV(5+d)Z and CBS-extrapolated dipole surfaces fitted up to 15,000 cm-1 and 20,000 cm-1, with rms 1.3E-7 au and 2.9E-7 au for dipole components, respectively.

Ames-2000K line list includes 7 most abundant isotopologues of OCS, from 622 to 722.  The total size of compressed data files is 60 GB. This repository contains data files for 0 - 9000 cm-1. The files for 9000 - 15000 cm-1 are stored on AHED (DOI: 10.48667/6hcw-n617). "... there are 7.586 (or 6.977) billion lines up to 15000 cm-1 (or 10,000 cm-1), including 5.48 (or 5.06) and 1.51 (or 1.34) billion lines of 622 and 624, respectively... The total intensity losses in 1 cm-1 bins are negligible at 1000 K (0.012±0.01%), less than 0.27% at 1500 K (0.15±0.05%), and less than 1% at 2000 K (0.57±0.16%).  It is interesting to note that this line list can reproduce 96.8±1.2% of the 3000 K intensities in the cm-1 bins under 7300 cm-1 with a maximum deviation of 7.6%, or 99.5±0.5% in the range of 7301 – 15,000 cm-1 with a maximum deviation of 2.2%.  Therefore, Ames-2000K based absorption cross-sections at 3000 K can be scaled 1.033 (if < 7300 cm-1) or 1.005 (if > 7300 cm-1), with additional 3% or 1% uncertainty estimate." 

More details are given in paper and notes in files. Please use ocslist.v1.f90 (tested with Intel compiler) to generate Ames-2000K line list, it is customizable on target range (wn/E'/E"), T, iso, intensity, and broadening profiles. See directions in ocslist.v1.f90. 

List of 24 OCS stable isotopologues, abundance adopted, degeneracy, and number of lines in Ames-296K and Ames-2000K line lists:

# iso abundance degeneracy #lines_Ames-296K #lines_Ames-2000K 1 622 0.937395   1 2802348        5485646089 2 624 0.0415828  1 1373774        1512152045 3 632 0.0105315  2 1065854         192140114 4 623 0.00739908  4 894744         157084427 5 822 0.00187967  1 656081         113275689 6 634 0.000467176  2 485780          68362667 7 722 3.495401E-4  6 416926          57299983 8 626 1.973792E-4  1 368198 9 824 8.338207658E-5 1 29283310 633 8.1122392E-5  8 30532711 832 2.0822896E-5  2 20983312 724 1.6127569E-5  6 18463813 823 0.000015413294  4 14 732 0.000003859854  12 15 723 0.000002857098  24 16 636 0.000002134800  2 17 834 0.000000941011  2 18 826 0.000000405613  1 19 734 0.000000174431  12 20 833 0.000000166706  8 21 726 0.000000075187  6 22 733 0.000000030902  48 23 836 0.000000004387  2 24 736 0.000000000813  12 [Recommend to use Einstein-A coefficients for calculation, to avoid abundance discrepancies. e.g., iso#9 abundance should use 8.7003989E-5]

List of data files: [decompress .xz files first if necessary, "xz -dkf file.xz" or use unzipping software/apps] 

0. ocs.Ames-1.PES.and.Ames.DMS.zip:  files for Ames-1 potential energy surface refinement and Ames dipole moment surface, including Fortran subroutines, coefficients, input/output data files(of sample or refinement), and two 6th-order DMS fits (for comparison).

1. ocs.Ames-296K.iso1-12.20241024.dat : Ames-296K "natural" OCS line list in HITRAN format, including 9,063,394 lines of 12 most abundant isotopologues, S296K>1E-31 cm-1/molecule.cm-2, with line profile parameters for self-, air-, H2-, and He-broadening.  [this file is available from AHED link (Part 2)]

2. ocslist.v1.f90: Fortran code to generate Ames-2000K line list, including line profile parameters for self-, air-, H2-, and He-broadening.

3. list.of.ocs.xz.files:  required input file for ocslist.f90, a simple list of data files to process, modify accordingly for target wavenumber range

4. partition.4000K.iso.1-7: partition sum for 7 OCS isotopologues up to 4000 K, required input file for ocslist.f90. See full list and notes in ocs.partition.function.24isos.4000K    partition.4000K.iso.1-7.J240-for-all: new partition sum for 7 OCS isotopologues up to 4000 K, direction summation from J=0-240 levels with E up to 0.114 au (zpe included)

5. ocs.iso1-7.levels.Ames-1.dat : Rovibrational energy levels of OCS isotopologues (#1-#7, empirical corrrections included), required input file for ocslist.f90    ocs.iso1-7.levels.Ames-1.dat.J240: same as above, but #3-#7 levels are extended from J=0-150 to J=0-240. Energy cut-off are uniformly set to 0.114 au (zpe included). 

6. ames.ocs.xx000-yy000.cm-1.xz :  compressed data files in "list.of.ocs.xz.files" for xx000 cm-1 - yy000 cm-1. Note files for 9000 - 15000 cm-1 are available through AHED (DOI: 10.48667/6hcw-n617).

7. ames.ocs.intensity : optional input file for ocslist.f90 (statistics and reference), line count and intensity sums in each 0.01 cm-1 bins at 296 K, 1000 K, 1500 K, 2000 K, and 3000 K, sum from individual iso lists, sum of iso1-7, sum of 622, sum of 624, and sum of #3-#7 isotopologues. 

8. ames.ocs.line.count : A check-point file during integration of hot line lists of iso 1-7, for reference only, including # of lines, intensity sum of selected lines, and original intensity sum in each 0.01 cm-1 bins for iso 1-7, 622, 624, and iso 3-7

9. ames.ocs.sint.reductions : A check-point file during Ames-2000K file generation, for reference only. including # of lines, intensity sum (original, selected lines, and intensity retention ratio in each 0.01 cm-1 bins for iso 1-7, 622, 624, and iso 3-7.

10. ocs.partition.function.24isos.4000K : partition sum for 24 OCS stable isotopologues, up to 4000 K, see notes in the file at beginning.

11. ocs.iso8-24.levels.Ames-1.dat : Rovibrational energy levels of OCS minor isotopologues (#8-#24) computed on Ames-1 PES refinement. J=0-150, E < 0.09 Hartree including zero-point energy for iso #10-#24, E < 0.082 Hartree for iso #8 - #9.

12. Ames-296K.OCS.12iso.1E-31.16Kcm-1.with-empricial-corrections.dat : Ames-296K line list with empirical corrections on line position and E'/E",  + ierr for E' and E";  ierr and uncertainty are also estimated for Ames-MARVEL-comparison based corrections. No line broadening. See note in file.