The data for "Accurate Infrared Line Lists for 20 Isotopologues of Carbon Disulfide (CS2) at Room Temperature"

[Update on 2025-11-10: Extended Dataset at https://doi.org/10.5281/zenodo.17555851 provides the J=0-200 energy levels and IR line lists computed for four 14C-substituted isotopologues, using the Ames-1 PES and CCSD(T)/aug-cc-pV(T/Q/5+d)Z DMS fitted up to 20,000 cm-1]

[Supplementary data files to "Accurate IR Line Lists for 20 Isotopologues of CS2 at Room Temperature"]

First generation data product and IR line lists for Carbon Disulfide (CS₂), including an isotopologue-independent ab initio PES of Carbon Disulfide refined with selected HITRAN energy levels below 7000 cm^-1, an ab initio DMS fitted with CCSD(T)/aug-cc-pV(T/Q/5+d)Z dipoles computed up to 20,000 cm^-1 above potential minimum and extrapolated to one-electron basis set limit, room temperature IR line lists for 20 individual isotopologues of ^12/13C and ^32/33/34/36S, denoted Ames-296K, and a "natural" CS₂ list with intensities scaled by their terrestrial natural abundances. The ¹²C³²S₂ rovibrational energy levels from a global Effective Hamiltonian model and reliable energy levels of 224, 232 and 223 isotopologues (see Table below) from HITRAN2020 are utilized to enhance the line position accuracy of these four most abundant isotopologues. This project is funded by NASA Grant 18-2XRP18_2-0046 through NASA/SETI Institute Co-operative Agreement 80NSSC19M0121. See https://huang.seti.org/CS2/cs2.html for data format and abundance information. Resources supporting this work were provided by the NASA High-End Computing (HEC) Program through the NASA Advanced Supercomputing (NAS) Division at Ames Research Center. The line profile parameters and room temperature simulations are supported through 80NSSC20K1596.

List of Files

1). Ames-1.PES.zip: Ames-0 and Ames-1 PES subroutine & coefficient files;

2). PES.refinement.files.zip: PES refinement related files including reference energy level list and refinement output.

3). J*=0-200 energy level lists of ¹²C³²S₂ and 19 minor isotopologues, computed on the Ames-1 PES. The .zip file contains 20 compressed .tgz files.

4). Ames-1.DMS.zip: Ames-1 DMS subroutine & coefficient files, and ab initio data;

5). cs2.xxx.Ames-1.296K.1E-31.dat.tgz : 20 files, "xxx" is the S-C-S isotope mass unit number. These are the Ames-296K IR line lists for ¹²C³²S₂ and 19 minor isotopologues, each with 100% abundance. Computed using Ames-1 DMS and rovibrational wavefunctions for those energy levels acquired on Ames-1 PES;

6). cs2.20iso.Ames.natural.296K.1E-31.10Kcm-1.dat.tgz: A "natural" Ames-296K IR line list for CS₂, including transitions from all 20 isotopologues with their 296K intensities scaled by terrestrial abundances. Computed on the Ames-1 PES and DMS;

7). cs2.222.A+I.296K.ames+heff.natural.tgz: AI-296K line list for the main isotopologue 222, with terrestrial abundance. Ames-296K intensity prediction is combined with the more accurate energy levels (and line positions) from Effective Hamiltonian model;

8). cs2.iso2-20.Ames-1.natural.1E-31.dat.iso2-4_use_HITRAN2020_purified.tgz: the Ames "natural" line list for minor isotopologues #2 - #20, in which the energy levels of 224, 223 and 232 are replaced with reliable values in HITRAN2020. Therefore, the final composite line list = 7) + 8)

9). Heff.and.HITRAN.energy.level.matches.and.line.list.update.zip: the short FORTRAN programs for energy level matches between Ames-1 PES levels and Heff model levels, and the subroutines to use Heff and HITRAN energy levels and line positions. Lists of matched Ames vs HITRAN/Heff levels are also included.

10). The data in the figures comparing the PNNL cross-section vs simulations based on HITRAN2020 and Ames-296K line lists; and a Python code to generate the line profile parameters for CS2 transitions.

11). ORIGIN project file for related analysis and figures. Use Origin Viewer to open on PC and MAC, https://www.originlab.com/viewer/dl.aspx

# Iso #Lines #in"natural" abundance
1 222 1,903,882 1,856,648 0.892811
2 224 3,983,009 2,159,579 0.0792103
3 223 3,745,299 1,328,631 0.0140944
4 232 1,925,377 658,645 0.100306
5 424 1,940,490 439,254 1.207E-3
6 234 4,211,645 698,654 8.151E-4
7 324 3,671,708 589,323 6.510E-4
8 226 4,155,423 558,540 3.566E-4
9 233 3,918,753 410,542 1.439E-4
10 323 1,937,950 177,064 5.142E-5
11 434 2,080,912 138,209 1.692E-5
12 426 3,852,415 223,268 1.976E-5
13 334 4,062,765 172,858 6.773E-6
14 236 4,742,198 158,941 4.630E-6
15 326 4,113,292 137,128 3.075E-6
16 333 1,988,991 50,025 6.803E-7
17 436 4,434,008 58,478 1.361E-7
18 626 1,986,823 21,692 3.572E-8
19 336 4,613,173 32,681 3.528E-8
20 636 2,194,332 4,245 4.28E-10

Line List Data Format:(CS₂ is the 53^rd molecule in HITRAN, we use iso# from table below, e.g., 1 - 222; 2 - 224; ...; 10 - 323; ....; 20 - 636)

1). in the original line list files: cs2.xxx.Ames-1.296K.1E-31.dat

iso wavenumber S(Ames) A21(Ames) E"(cm-1) v1v2l2v3' v1v2l2v3" JPS' #root' JPS" #root" J' J" e/f_symmetry
2 6.165375 1.492856E-30 4.851961E-12 876.91172 0 2 2 0 0 2 2 0 29 1 2 4 28 2 2 4 29 28 e e

2). in cs2.iso2-20.Ames-1.natural.1E-31.dat.iso2-4_use_HITRAN2020_purified.v4, original Ames-1 line position and the difference = Heff - Ames are appended to the end of each line of iso #2 (224), iso #3 (223), and iso #4 (232).

3). in cs2.222.AI-296K.ames+heff.natural.dat.v2, two integers are added to each line to keep the record for the number of cycles after which a match (or no match) was made for upper and lower levels, "0-41" for "matched", '99' for "not matched", "-1" for out of range, i.e. > 9000 cm-1. The differences between the original Ames and corrected/replaced transition wavenumber, E', and E" are also appended at the end. The relation is wv/E'/E" (Heff) + diff = wv/E'/E" (Ames). For example, in the transition below, E''(Ames) = 3445.4018+0.7865 = 3446.1883 cm-1.

1 36.666580 1.538246E-31 2.306988E-07 3445.40177 0 4 2 1 1 6 2 0 57 1 2 31 58 2 2 34 57 58 e e 3 3 -0.7207 0.0658 0.7865