DOI: 10.5281/zenodo.10041723
title: The data for "Accurate Infrared Line Lists for 20 Isotopologues of Carbon Disulfide (CS2) at Room Temperature"

description: 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 abundances. Line positions of the five most abundant isotopologues are further enhanced by more accurate energy levels in HITRAN2020 and Tashkun's global effective Hamiltonian (H_eff) model. 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, supplement to article " Accurate IR Line Lists for CS2 and Isotopologues at Room Temperature"



Ames-1.PES.zip:  Ames-0 and Ames-1 PES subroutine & coefficient files;PES.refinement.files.zip: PES refinement related files including reference energy level list and refinement output.

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.

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

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;

cs2.20iso.Ames.natural.296K.1E-31.10Kcm-1.dat.tgz:  A "natural" Ames-296K IR line list for CS2, including 9,874,405 transitions from all 20 isotopologues with their 296K intensities scaled by terrestrial abundances, covering the range of 0 - 10,000 cm-1. Computed on the Ames-1 PES and DMS.

cs2.222.AI-296K.ames+heff.natural.tgz:  A+I.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. [Note the "AI-296K" list has been renamed to "A+I.296K" list to avoid confusion in paper]

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 = 6) + 7)

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/H_eff levels are also included.

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

a Python program to generate line-broadening parameters for rovibrational CS2 molecule

CS2 cross-section data of PNNL, HITRAN and Ames line lists.  


 # 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 53rd molecule in HITRAN, we use iso# from table below, e.g., 1 - 222; 2 - 224; ...; 10 - 323; ....; 20 - 636)



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

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). 

in cs2.222.AI-296K.ames+heff.natural.dat.v3, 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