Vol. 39, issue 09, article # 3

Abstract:

Nitrous oxide ranks among the top five most significant greenhouse gases driving the global warming of the Earth's atmosphere. Furthermore, nitrous oxide acts as a depletor of stratospheric ozone. Therefore, the study of N₂O broadening by atmospheric gases is of particular importance. This paper presents the calculated N₂O line broadening and shift coefficients under N₂O and air pressure, corresponding to vibrational-rotational transitions in the 3ν₁ + 4ν₃ band, at room temperature with the rotational quantum number | m | varying from 3 to 72. The calculations were performed using a semi-empiric method based on a semi-classical approach modified by introducing a correction factor into the calculation scheme. The N₂O line self- and airbroadening coefficients are compared with published data; the vibrational dependence of the calculated values is examined. The results can be used for refining spectroscopic information in HITRAN database.

Keywords:

line profile parameters, line broadening, halfwidth, line shift, nitrous oxide

References:

1. Shen F., Chen D., Wang G., Lu J., Hu X., Gao X., Fertein E., Chen W. Real-time monitoring of CH₄ and N₂O emissions from livestock using mid-infrared external cavity quantum cascade laser absorption spectroscopy // J. Quant. Spectrosc. Radiat. Transfer. 2024. V. 327. DOI: 10.1016/j.jqsrt.2024.109131.
2. Freches A., Freitas P., Marques R., Fradinho J.C., Oehmen A., Reis M.A. Development and validation of an off-gas tool for oxygen transfer efficiency and N₂O emission monitoring in wastewater treatment // J. Wat. Proc. Engin. 2024. V. 67. DOI: 10.1016/j.jwpe.2024.106102.
3. Arshinov M.Y., Belan B.D., Davydov D.C., Kozlov A.V., Fofonov A.V. Potoki parnikovykh gazov na granitse «pochva – atmosfera» v fonovom raione Tomskoi oblasti // Optika atmosf. i okeana. 2022. V. 35, N 12. P. 1021–1028; DOI: 10.15372/AOO20221209. Arshinov M.Y., Belan B.D., Davydov D.C., Kozlov A.V., Fofonov A.V. Soil–atmosphere greenhouse gas fluxes in a background area in the Tomsk region (Western Siberia) // Atmos. Ocean. Opt. 2023. V. 36. P. 152–161.
4. Arshinov M.Y., Belan B.D., Davydov D.C., Kozlov A.V., Fofonov A.V. Emissiya i pogloshchenie parnikovykh gazov lugovoi ekosistemoi yuzhnoi taigi Zapadnoi Sibiri: otsenka vklada pochvennoi sostavlyayushchei po dannym nablyudenii 2023 year // Optika atmosf. i okeana. 2024. V. 37, N 9. P. 760–772. DOI: 10.15372/AOO20240906; Arshinov M.Y., Belan B.D., Davydov D.C., Kozlov A.V., Fofonov A.V. Emission and sink of greenhouse gases in the grassland ecosystem of southern taiga of Western Siberia: Estimates of the contribution of soil flux component from observations of 2023 // Atmos. Ocean. Opt. 2024. V. 37, N 6. P. 865–880.
5. Toth R.A. Jet propulsion laboratory, linelist of N₂O parameters from 500 to 7500 cm^-1. Private communication.
6. Loos J., Birk M., Wagner G. Pressure broadening, -shift, speed dependence and line mixing in the ν₃ ro-vibrational band of N₂O // J. Quant. Spectrosc. Radiat. Transfer 2015. V. 151. P. 300–309. DOI: 10.1016/j.jqsrt.2014.10.008.
7. Predoi-Cross A., Hashemi R., Devi V.M., Naseri H., Smith M.A.H. Analysis of Fourier transform spectra of N₂O in the ν₃ band for atmospheric composition retrievals // Can. J. Phys. 2018. V. 96. P. 454–464. DOI: 10.1139/cjp-2017-0303.
8. Nemtchinov V., Sun Ch., Varanasi P. Measurements of line intensities and line widths in the ν₃-fundamental band of nitrous oxide at atmospheric temperatures // J. Quant. Spectrosc. Radiat. Transfer 2004. V. 83. P. 267–284. DOI: 10.1016/S0022-4073(02)00355-2.
9. Sinitsa L.N., Serdyukov V.I., Nevzorova T.A., Dudaryonok A.S., Lavrentieva N.N. Izmereniya i raschety koeffitsientov ushireniya i sdvigov linii N₂O davleniem vozdukha v polose (00⁰2) ← (00⁰0) // Optika atmosf. i okeana. 2024. V. 37, № 7. P. 546–553. DOI: 10.15372/AOO20240702; Sinitsa L.N., Serdyukov V.I., Nevzorova T.A., Dudaryonok A.S., Lavrentieva N.N. Measurements and calculations of the coefficients of N₂O line broadening and shift by air pressure in the (00⁰2) ← (00⁰0) band // Atmos. Ocean. Opt. 2024. V. 37, N 5. P. 585–92.
10. Werwein V., Li G., Serdyukov A., Brunzendorf J., Werhahn O., Ebert V. High-resolution Fourier transform measurements of air-induced broadening and shift coefficients in the 00⁰2–00⁰0 main isotopologue band of nitrous oxide // J. Mol. Spectrosc. 2018. V. 348. P. 68–78. DOI: 10.1016/j.jms.2017.07.002.
11. Nakayama T., Fukuda H., Sugita A., Hashimoto S., Kawasaki M., Aloisio S., Morino I., Inoue G. Buffer-gas pressure broadening for the (00⁰3) (00⁰0) band of N₂O measured with continuous-wave cavity ring-down spectroscopy // J. Chem. Phys. 2007. V. 334. P. 196–203. DOI: 10.1016/j.chemphys.2007.03.001.
12. Adkins E.M., Long D.A., Fleisher A.J., Hodges J.T. Near-infrared cavity ring-down spectroscopy measurements of nitrous oxide in the (42⁰0) ← (00⁰0) and (50⁰0) ← (00⁰0) bands // J. Quant. Spectrosc. Radiat. Transfer. 2021. V. 262. DOI: 10.1016/j.jqsrt.2021.107527.
13. Werwein V., Brunzendorf J., Serdyukov A., Werhahn O., Ebert V. First measurements of nitrous oxide self-broadening and self-shift coefficients in the 00⁰2–00⁰0 band at 2.26 mm using high resolution Fourier transform spectroscopy // J. Mol. Spectrosc. 2016. V. 323. P. 28–42. DOI: 10.1016/j.jms.2016.01.010.
14. Lucchesini A., González-Rivera J. Nitrous oxide spectroscopy at 887 nm // J. Quant. Spectrosc. Radiat. Transfer. 2022. V. 283. DOI: 10.1016/j.jqsrt.2022.108140.
15. Malfondet A., Deroh M., Ahmedou S.I., Parriaux A., Hammani K., Dauliat R., Labonté L., Tanzilli S., Delagnes J.C., Roy P., Jamier R., Millot G. Near-infrared dual-comb spectroscopy of CO₂ and N₂O with a discretized highly nonlinear fiber // ACS Photon. 2024. V. 11, N 2. P. 762–771. DOI: 10.1021/acsphotonics.3c01625.
16. Hartmann J.M. A simple empirical model for the collisional spectral shift of air-broadened CO₂ lines // J. Quant. Spectrosc. Radiat. Transfer. 2009. V. 110, N 18. P. 2019–2026. DOI: 10.1016/j.jqsrt.2009.05.016.
17. Sinitsa L.N., Nevzorova T.A., Dudarenok A.S., Lavrent'eva N.N. Issledovanie ushireniya linii ¹⁴N₂¹⁶O davleniem vozdukha na CRDS-spektrometre v oblasti 830 nm // Optika atmosf. i okeana. Fizika atmosfery: XXXI Mezhdunarodnyi simpozium. Tomsk: Izd-vo IOA SO RAN, 2025. P. 1–5. DOI: 10.56820/conference-article_685be46758e3e8.65282616.
18. Sinitsa L.N., Nevzorova T.A., Dudarenok A.S., Lavrent'eva N.N. Issledovanie ushireniya linii ¹⁴N₂¹⁶O davleniem zakisi azota na CRDS-spektrometre v oblasti 830 nm // Optika atmosf. i okeana. Fizika atmosfery: XXXI Mezhdunarodnyi simpozium. Tomsk: Izd-vo IOA SO RAN, 2025. С. 1–4. DOI: 10.56820/conference-article_685be4676e4870.86672618.
19. Gordon I.E., Rothman L.S., Hargreaves R.J., Gomez F.M., Bertin T., Hill C., Kochanov R.V., Tan Y., Wcisło P., Makhnev V.Yu., Bernath P.F., Birk M., Boudon V., Campargue A., Coustenis A., Drouin B.J., Gamache R.R., Hodges J.T., Jacquemart D., Mlawer E.J., Nikitin A.V., Perevalov V.I., Rotger M., Robert S., Tennyson J., Toon G.C., Tran H., Tyuterev V.G., Adkins E.M., Barbe A., Bailey D.M., Bielska K., Bizzocchi L., Blake T.A., Bowesman C.A., Cacciani P., Čermák P., Császár A.G., Denis L., Egbert S.C., Egorov O., Ermilov A.Yu., Fleisher A.J., Fleurbaey H., Foltynowicz A., Furtenbacher T., Germann M., Guest E.R., Harrison J.J., Hartmann J.-M., Hjältén A., Hu S.-M., Huang X., Johnson T.J., Jóźwiak H., Kassi S., Khan M.V., Kwabia-Tchana F., Lee T.J., Lisak D., Liu A.-W., Lyulin O.M., Malarich N.A., Manceron L., Marinina A.A., Massie S.T., Mascio J., Medvedev E.S., Meshkov V.V., Mellau G.Ch., Melosso M., Mikhailenko S.N., Mondelain D., Müller H.S.P., O’Donnell M., Owens A., Perrin A., Polyansky O.L., Raston P.L., Reed Z.D., Rey M., Richard C., Rieker G.B., Röske C., Sharpe S.W., Starikova E., Stolarczyk N., Stolyarov A.V., Sung K., Tamassia F., Terragni J., Ushakov V.G., Vasilchenko S., Vispoel B., Vodopyanov K.L., Wagner G., Wójtewicz S., Yurchenko S.N., Zobov N.F. The HITRAN2024 molecular spectroscopic database // J. Quant. Spectrosc. Radiat. Transfer. 2026. V. 353. P. 109807. DOI: 10.1016/j.jqsrt. 2021.107949.
20. Hashemi R, Gordon I.E., Adkins E.M., Hodges J.T., Long D.A., Birk M., Loos J., Boone C.D., Fleisher A.J., Predoi-Cross A., Rothman L.S. Improvement of the spectroscopic parameters of the air- and self-broadened N₂O and CO lines for the HITRAN2020 database applications // J. Quant. Spectrosc. Radiat. Transfer. 2021. V. 271. P. 107735. DOI: 10.1016/j.jqsrt. 2021.107735.
21. Mogi K., Komine T., Hirao K. A theoretical study on the dipole moment of N₂O and the weakly bound complexes formed by N₂O // J. Chem. Phys. 1991. V. 95. P. 8999–9008. DOI: 10.1063/1.461231.
22. Chetty N., Couling V.W. Measurement of the electric quadrupole moment of N₂O // J. Chem. Phys. 2011. V. 134. P. 144307. DOI: 10.1063/1.3578609.
23. Halkier A., Coriani S., Jørgensen P. The molecular electric quadrupole moment of N₂ // Chem. Phys. Lett. 1998. V. 294. P. 292–296. DOI: 10.1016/S0009-2614(98)00878-1.
24. Buckingham A.D., Disch R.L., Dunmur D.A. Quadrupole moments of some simple molecules // J. Am. Chem. Soc. 1968. V. 90. P. 3104–3107. DOI: 10.1021/ja01014a023.
25. Bykov A.D., Lavrentieva N.N., Sinitsa L.N. Semi-empiric approach of the calculation of H₂O and CO₂ line broadening and shifting // J. Mol. Phys. 2004. V. 102, N 14–15. P. 1653–1658. DOI: 10.1080/00268970410001725765.
26. Anderson P.W. Pressure broadening in the microwave and infrared regions // Phys. Rev. 1949. V. 76, N 5. P. 647–661. DOI: 10.1103/PhysRev.76.647.
27. Tsao C.J., Curnutte B. Line-width of pressure-broadened spectral lines // J. Quant. Spectrosc. Radiat. Transfer. 1961. V. 2. P. 41–91. DOI: 10.1016/0022-4073(62)90013-4.