The update of the line positions and intensities in the line list of carbon dioxide for the HITRAN2020 spectroscopic database

Karlovets, E.V.; Gordon, Iouli E.; Rothman, Laurence S.; Hashemi, Robab; Hargreaves, Robert J.; Toon, G. C.; Campargue, A.; Perevalov, V.I.; Čermák, P.; Birk, Manfred; Wagner, Georg; Hodges, Joseph T.; Tennyson, Jonathan; Yurchenko, Sergey

doi:10.1016/j.jqsrt.2021.107896

Cited by 15 publications

(23 citation statements)

References 72 publications

(191 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…27,31 The S Ames2016 and S CDSD2019 have similar P and R intensities for middle Js, but S Ame-2016 has much smaller δ% deviations for the P3−P21 and R1 transitions. The HITRAN2020 update 41 chose S CDSD2019 over S Ames2016 for this band, but the S Ames2021 surely has the best agreement with Toth et al (2008). 70 Compared to S CDSD2019 and S Ames2016 , now the δ% at high J and low J ends are reduced by two-thirds (P and R).…”

Section: The Journal Ofmentioning

confidence: 99%

“…They are linked to the sharp intensity variations caused by the strong Coriolis coupling with the antisymmetric stretching fundamental band 00011− 00001. 41 Figure 11 uses Tanaka 2006 et al 75 as experimental reference. Compared to S Ames-2016 , the δ% of S Ames-2021 shows small increases for the 11101−00001 band but rises by nearly 50% (R branch) or about 1 / 3 (P branch) for the 11102−00001 band.…”

Section: The Journal Of Physicalmentioning

confidence: 99%

“…The HITRAN 2020 update has fully replaced the S UCL-296 by S CDSD2019 values. 41 In the HITRAN2020 update, the S HITRAN2016 intensity of the 20003−01101 and 12202−01101 hot bands near 1900 cm −1 were scaled by 1.05 to match the JPL ATM 76,77 values. These two bands are also affected by Coriolis Coupling.…”

Section: The Journal Of Physicalmentioning

confidence: 99%

“…These two bands are also affected by Coriolis Coupling. Karlovets et al 41 cited the 20003−01101 intensity source as UCL ab initio. But to our knowledge, the S UCL-296 and S HITRAN2016 R1−R11 intensity of the 20003−01101 band were also taken from CDSD2015 due to 2 orders of magnitude deviation around R5, 16 just like the R9−R20 intensity of the 12202−01101 band.…”

Section: The Journal Of Physicalmentioning

confidence: 99%

“…Karlovets 28 slightly underestimated the R branch intensity. Therefore, S Ames2016 was adopted by HI-TRAN2020 33,41 for the better agreement. Our comparison in Figure 18 does not include HITRAN2016 32 or CDSD2015.…”

Section: The Journal Of Physicalmentioning

confidence: 99%

See 4 more Smart Citations

Ames-2021 CO₂ Dipole Moment Surface and IR Line Lists: Toward 0.1% Uncertainty for CO₂ IR Intensities

et al. 2022

View full text Add to dashboard Cite

A highly accurate CO2 ab initio dipole moment surface (DMS), Ames-2021, is reported along with 12C16O2 infrared (IR) intensity comparisons approaching a 1–4‰ level of agreement and uncertainty. The Ames-2021 DMS was accurately fitted from CCSD(T) finite-field dipoles computed with the aug-cc-pVXZ (X = T, Q, 5) basis for C atom and the d-aug-cc-pVXZ (X = T, Q, 5) basis for O atoms, and extrapolated to the one particle basis set limit. Fitting σrms is 3.8 × 10–7 au for 4443 geometries below 15 000 cm–1. The corresponding IR intensity, S Ames‑2021, are computed using the Ames-2 potential energy surface (PES), which is the best PES available for CO2. Compared to high accuracy IR studies for 2001i–00001 and 3001i–00001 bands, S Ames‑2021 matches NIST experiment-based intensities [S NIST‑HIT16 or S HIT20] to −1.0 ± 1.3‰, or matches DLR experiment-based intensities [S DLR‑HIT16/UCL/Ames] to 1.9 ± 3.7‰. This indicates the systematic deviations and uncertainties have been significantly reduced in S Ames‑2021. The S UCL2015 (or S HITRAN2016) have larger deviations (vs S DLR) and uncertainties (vs S DLR, S NIST) which are attributed to the less accurate Ames-1 PES adopted in UCL-296 line list calculation. The S Ames‑2021 intensity of 12C16O2 and 13C16O2 is utilized to derive new absolute 13C/12C ratios for Vienna PeeDee Belemnite (VPDB) with uncertainty reduced by 1/3 or 2/3. Further evaluation of S Ames‑2021 intensities are carried out on those CO2 bands discussed in the HITRAN2020 update paper. Consistent improvements and better accuracies are found in band-by-band analysis, except for those bands strongly affected by Coriolis couplings, or very weak bands measured with relatively larger experimental uncertainties. The Ames-2021 296 K IR line lists are generated for 13 CO2 isotopologues, with 18 000 cm–1 and S 296 K > 1 × 10–31 cm/molecule cutoff and then combined with CDSD line positions (except 14C16O2). The Ames-2021 DMS and 296 K IR line lists represent a major improvement over previous CO2 theoretical IR intensity studies, including Ames-2016, UCL-296, and recent UCL DMS 2021 update. A real 1 permille level of agreement and uncertainty will definitely require both more accurate PES and more accurate DMS.

show abstract