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 ].

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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

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article

Accurate N2O IR line lists with consistent empirical line positions: ABG-IMRHT and Ames-2000K

Xinchuan Huang, David W. Schwenke, S.A. Tashkun
2 citations
Journal of Quantitative Spectroscopy and Radiative Transfer
Spectroscopy and Laser Applications
1.51
article

Accurate N2O IR line lists with consistent empirical line positions: ABG-IMRHT and Ames-2000K

Xinchuan Huang, David W. Schwenke, S.A. Tashkun
article en
2 citations

Abstract

• 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 ].

Journal of Quantitative Spectroscopy and Radiative TransferVol. 343
Ames Research Center (US), Russian Academy of Sciences (RU), V.E. Zuev Institute of Atmospheric Optics (RU), Search for Extraterrestrial Intelligence (US)
National Aeronautics and Space Administration, Secretário de Ciência, Tecnologia e Ensino Superior, Governo do Estado de Parana, Ames Research Center
Openalex Percentile: Top 19%
Spectroscopy and Laser Applications
1.51
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