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To facilitate atmospheric and spectroscopic studies of carbon disulfide, or CS _2 , in both planetary and exoplanetary atmospheres, we adopt the “Best Theory + Reliable High-resolution Experiment” algorithm to generate semiempirical IR line lists for the 20 most abundant CS _2 isotopologues, denoted as Ames-296K. The IR lists are computed using the Ames-1 potential energy surface, refined using the experimental transition set and an ab initio dipole moment surface fitted from CCSD(T)/aug-cc-pV(T/Q/5+d)Z dipoles extrapolated to a one-particle basis set limit. The IR lists cover the range of 0–10,000 cm ^−1 , with an S _296K cutoff at 10 ^−31 cm ^−1 /molecule·cm ^−2 (abundance included). A “natural” IR line list at 296 K includes about 10 million lines of the 20 isotopologues, with their intensities scaled by the corresponding abundances. The zero-point energy, partition functions, and abundances are reported for each isotopologue. The energy levels in the global effective Hamiltonian model for ^12 C ^32 S _2 are adopted to improve the line position accuracy. This new IR list for the main isotopologue is denoted as A+I.296K. Reliable HITRAN2020 line positions are also utilized to improve the accuracy of the ^32 S ^12 C ^34 S, ^32 S ^12 C ^33 S, and ^32 S ^13 C ^32 S isotopologue line lists. The final composite line list is validated against Pacific Northwest National Laboratory experimental cross sections, showing excellent agreement. The agreement supports the quality of the composite line list and the power of synergy between experiment and theory. The new data are proposed for use in updating and expanding the CS _2 data in HITRAN and other high-resolution IR databases. Supplementary files are available in Zenodo and AHED.

New high-level ab initio quartic force field (QFF) methods are explored which provide spectroscopic data for the electronically excited states of the carbon monoxide, water, and formaldehyde cations, sentinel species for expanded, recent cometary spectral analysis. QFFs based on equation-of-motion ionization potential (EOM-IP) with a complete basis set extrapolation and core correlation corrections provide assignment for the fundamental vibrational frequencies of the A˜2B1 and B˜2A1 states of the formaldehyde cation; only three of these frequencies have experimental assignment available. Rotational constants corresponding to these vibrational excitations are also provided for the first time for all electronically excited states of both of these molecules. EOM-IP-CCSDT/CcC computations support tentative re-assignment of the ν1 and ν3 frequencies of the B˜2B2 state of the water cation to approximately 2409.3 cm−1 and 1785.7 cm−1, respectively, due to significant disagreement between experimental assignment and all levels of theory computed herein, as well as work by previous authors. The EOM-IP-CCSDT/CcC QFF achieves agreement to within 12 cm−1 for the fundamental vibrational frequencies of the electronic ground state of the water cation compared to experimental values and to the high-level theoretical benchmarks for variationally-accessible states. Less costly EOM-IP based approaches are also explored using approximate triples coupled cluster methods, as well as electronically excited state QFFs based on EOM-CC3 and the previous (T)+EOM approach. The novel data, including vibrationally corrected rotational constants for all states studied herein, provided by these computations should be useful in clarifying comet evolution or other remote sensing applications in addition to fundamental spectroscopy.

We present the first high spectral resolution mid-infrared survey in the Orion BN/KL region, covering 7.2–28.3 μ m. With SOFIA/EXES, we target the enigmatic source Orion IRc2. While this is in the most prolifically studied massive star-forming region, longer wavelengths and molecular emission lines dominated previous spectral surveys. The mid-infrared observations in this work access different components and molecular species in unprecedented detail. We unambiguously identify two new kinematic components, both chemically rich with multiple molecular absorption lines. The “blue clump” has v _LSR = −7.1 ± 0.7 km s ^−1 , and the “red clump” has 1.4 ± 0.5 km s ^−1 . While the blue and red clumps have similar temperatures and line widths, molecular species in the blue clump have higher column densities. They are both likely linked to pure rotational H _2 emission also covered by this survey. This work provides evidence for the scenario that the blue and red clumps are distinct components unrelated to the classic components in the Orion BN/KL region. Comparison to spectroscopic surveys toward other infrared targets in the region show that the blue clump is clearly extended. We analyze, compare, and present in-depth findings on the physical conditions of C _2 H _2 , ^13 CCH _2 , CH _4 , CS, H _2 O, HCN, ${{\rm{H}}}^{13}\mathrm{CN}$ , HNC, NH _3 , and SO _2 absorption lines and an H _2 emission line associated with the blue and red clumps. We also provide limited analysis of H _2 O and SiO molecular emission lines toward Orion IRc2 and the atomic forbidden transitions [Fe ii ], [S i ], [S iii ], and [Ne ii ].