Extended CS2 line list dataset on the basis of "Accurate Infrared Line Lists for 20 Isotopologues of Carbon Disulfide (CS2) at Room Temperature"

Ames Theoretical IR line lists for 14C-substituted CS2 isotopologues, as an expanded dataset on the basis of X. Huang, I.E. Gordon, S.A. Tashkun, D.W. Schwenke, and T.J. Lee. "Accurate Infrared Line Lists for 20 Isotopologues of CS2 at Room Temperature". Astrophys J Suppl Ser 2024; 272:17. DOI: 10.3847/1538-4365/ad3809. (open access) Previously released Ames CS2 dataset (ZENODO or AHED) included the room-temperature line lists and energy levels computed for the 20 most abundant and stable isotopologues, augmented by Dr. Tashkun's global effective Hamiltonian (EH) model for the primary isotopologue (222), and HITRAN-based empirical corrections for selected bands of minor isotopologues #2 - #4. The 20 isotopologues have included all stable isotope substitutions of 16/17/18O, 12/13C, and 32/33/34/36S. This dataset provides the room-temperature line lists of four 14C-substituted isotopologues: 14C32S2 (242), 32S14C34S (244), 32S14C33S (243), and 14C34S2 (444). The line list generation uses the same semi-empirically refined potential energy surface (PES) "Ames-1", and the ab initio dipole moment surfaces (DMS) fitted at CCSD(T)/aug-cc-pV(T/Q/5+d)Z CBS level up to 20,000 cm-1, as reported in the paper. The Ames-1.DMS.zip and Ames-1.PES.zip can be downloaded from here. The rovibrational variational calculations run up to J=200, E' up to 0.07 Hartree above PES minimum or ~13,850 cm-1 above zero-point energy, and S(296 K) > 1E-31 cm/molecule. Data format: iso, wn, S(296 K), A21, E", (v1,v2,v3)', (v1,v2,v3)'', (J, ip, is, #ir)', (J, ip, is, #ir)'', J', J'', and e/f wang's symmetry for upper and lower states. The vibrational state labels in this list are taken from the leading basis of the eigenstates generated from variational CI calculation, they are for reference only. The assignments of low-energy or overtone 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 S(296 K) values correspond to 100% abundance of each isotopologue. The Python program pade-CS2.py (ZENODO) can be used to generate line-broadening parameters. iso g_i Q(296K)/g_i 242 1 1406.8505 243 4 2862.7778 244 1 2910.6057 444 1 1506.5333