DOI: 10.48667/6hcw-n617
title: Ames-296K and Ames-2000K (Part 2) IR line lists for OCS as reported in "Accurate Potential Energy Surface, Dipole Momenet Surface, and IR Line Lists for OCS Isotopologues up to 2000 K"

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

as supplementary files to<br />
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", submitting to JQSRT special issue for HITRAN2024. &#91;Note: Part 1 of Ames-2000K dataset is stored on ZENODO (DOI: 10.5281/zenodo.13906150), for 0 - 9000 cm-1 range, https://zenodo.org/records/13906150 &#93;

&#91;First generation of Ames-296K line lists was reported in 75th ISMS https://www.ideals.illinois.edu/items/125900 , with DOI: 10.15278/isms.2022.TC04&#93;

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) &gt; 10-31 cm/molecule, E' &lt; 16,000, 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 with respect to 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, respectively.

Ames-2000K line list inclueds 7 most abundant isotopologues of OCS, from 622 to 722. Total size of compressed dat files is 60 GB. The files for 0 - 9000 cm-1 are stored on https://zenodo.org/records/13906150 (DOI: 10.5281/zenodo.13906150). This repository contains data files for 9000 - 15000 cm-1. "... 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 loss of 7.6%, or 99.5±0.5% in the range of 7301 – 15,000 cm-1 with a maximum loss of 2.2%. Therefore, Ames-2000K based absorption cross-sections at 3000 K can be scaled 1.033 (if &lt; 7300 cm-1) or 1.005 (if &gt; 7300 cm-1), with additional 3% or 1% uncertainty estimate."

More details are given in paper and notes in files. Please use ocslist.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.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 #linesAmes-296K #linesAmes-2000K<br />
1 622 0.937395 1 2802348 5485646089<br />
2 624 0.0415828 1 1373774 1512152045<br />
3 632 0.0105315 2 1065854 192140114<br />
4 623 0.00739908 4 894744 157084427<br />
5 822 0.00187967 1 656081 113275689<br />
6 634 0.000467176 2 485780 68362667<br />
7 722 3.495401E-4 6 416926 57299983<br />
8 626 1.973792E-4 1 368198<br />
9 824 8.338207658E-5 1 292833<br />
10 633 8.1122392E-5 8 305327<br />
11 832 2.0822896E-5 2 209833<br />
12 724 1.6127569E-5 6 184638<br />
13 823 0.000015413294 4<br />
14 732 0.000003859854 12<br />
15 723 0.000002857098 24<br />
16 636 0.000002134800 2<br />
17 834 0.000000941011 2<br />
18 826 0.000000405613 1<br />
19 734 0.000000174431 12<br />
20 833 0.000000166706 8<br />
21 726 0.000000075187 6<br />
22 733 0.000000030902 48<br />
23 836 0.000000004387 2<br />
24 736 0.000000000813 12

```

&#91;Recommend to use Einstein-A coefficients for calculation, to avoid abundance discrepancies. e.g., iso#9 abundance should use 8.7003989E-5&#93;

List of data files: &#91;decompress .xz files first if necessary, "xz -dkf file.xz" or use unzipping software/apps&#93;

0&#46; ocs.Ames-1.PES.zip, and ocs.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&#46; 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&gt;1E-31 cm-1/molecule.cm-2, with line profile parameters for self-, air-, H2-, and He-broadening.

2&#46; ocslist.v1.f90: Fortran code to generate Ames-2000K line list, including line profile parameters for self-, air-, H2-, and He-broadening.

3&#46; 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&#46; 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

5&#46; ocs.iso1-7.levels.Ames-1.dat : Rovibrational energy levels of OCS isotopologues (#1-#7, empirical corrrections included), required input file for ocslist.f90

6&#46; ames.ocs.xx000-yy000.cm-1.xz : compressed data files in "list.of.ocs.xz.files" for xx000 cm-1 - yy000 cm-1.

7&#46; 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&#46; 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&#46; 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&#46; ocs.partition.function.24isos.4000K : partition sum for 24 OCS stable isotopologues, up to 4000 K, see notes in the file at beginning.

11&#46; 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 &lt; 0.09 Hartree including zero-point energy for iso #10-#24, E &lt; 0.082 Hartree for iso #8 - #9.

12&#46; 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.