Accurate N2O IR line lists with consistent empirical line positions: ABG-IMRHT and Ames-2000K
• Upgraded 296 K IR line list for N 2 O isotopologues with more accurate PES and DMS. • σ=0.006 cm -1 accuracy for 14 N 2 16 O levels in HITRAN, consistent across isotopologues. • Empirical corrections include ∼100,000 14 N 2 16 O levels from NOSL-296 EH model. • Ames-2000K line list for T up to 2000 K, customizable with a block approach. • Compared to JPL(Toth), HITRAN/HITEMP, ExoMol line lists and recent experiments. We report the second generation of Ames N 2 O IR line lists, ABG-IMRHT for room-temperature and Ames-2000K for high temperature applications. The ABG-IMRHT line list utilized a new potential energy surface (PES), B1b, refined from a refit of Schröder’s Comp I PES [10.1515/zpch-2015–0622] with σ rms = 0.006 cm -1 for all reliable 14 N 2 16 O levels in HITRAN2020 [10.1016/j.jqsrt.2021.107949], and a new dipole moment surface (DMS) G10K carrying fitting σ rms = 6.1 × 10 –7 au up to 10,000 cm -1 . Compared to the previous Ames-296K line list, the PES and DMS upgrades have significantly reduced the line position deviations (δ) and relative intensity deviations (δ %), and maintained consistent accuracy across isotopologues. The line positions of the new ABG ( A mes B 1b + G 10K) line lists including 12 stable N 2 O isotopolouges are enhanced by ∼100,000 global EH model based 14 N 2 16 O levels from NOSL-296, and empirical levels determined from I AO, M ARVEL, R ITZ, H ITRAN, and JPL( T oth) datasets, hence denoted ABG- IMRHT. Simple 0 th -2 nd order corrections are determined for E NOSL of about 20 vibrational states above 10,000 cm -1 , based on E NOSL , E RITZ , and E MARVEL comparison. Uncertainty estimates are given for upper and lower state energies ( E ' and E "), line positions, and IR intensities. The Ames-2000K line list contains 3.4 billion IR transitions covering the 0–15,000 cm -1 range with J max =210 and E '/ E "=0.125 Hartree (above the PES minimum) for 14 N 2 16 O. It combines strengths of three components: “Ames-1″ computed using Ames-1 PES and a weighted DMS “G2d” for 12 isotopologues, “B1b” for 14 N 2 16 O computed using B1b PES and G10K DMS with E ' < 16,000 cm -1 ; and ABG-IMRHT line list. Comparison with HITEMP [10.1016/j.jqsrt.2019.04.040] and UCL TYM (ExoMol) [10.1093/mnras/stae2201] line lists are presented and discussed at T > 1000 K. This study represents a higher level of experiment-model-theory synergy, and a “block” approach for hot IR line list construction. The line lists and related datafiles are available online [ 10.5281/zenodo.14174306 ].
Authors
- Xinchuan Huang (ORCID: https://orcid.org/0000-0003-2458-5050)
- David W. Schwenke (ORCID: https://orcid.org/0000-0003-0806-6090)
- S.A. Tashkun (ORCID: https://orcid.org/0000-0002-4538-5894)
Institutions
- Ames Research Center (US)
- Russian Academy of Sciences (RU)
- V.E. Zuev Institute of Atmospheric Optics (RU)
- Search for Extraterrestrial Intelligence (US)
Publication Details
- Journal
- Journal of Quantitative Spectroscopy and Radiative Transfer
- Published
- 2025-04-30
- DOI
- https://doi.org/10.1016/j.jqsrt.2025.109502
- Citations
- 2
- Primary Topic
- Spectroscopy and Laser Applications
- Type
- article
- Field-Weighted Citation Impact
- 1.51
Funders
- National Aeronautics and Space Administration
- Secretário de Ciência, Tecnologia e Ensino Superior, Governo do Estado de Parana
- Ames Research Center