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Vol. 39, issue 05, article # 2

Kapitanov V. A., Ponurovskii Ya. Ya. Linearity of the Hartmann–Tran profile parameters for self-broadening of absorption lines in the 3 ← 0 12C16O band. // Optika Atmosfery i Okeana. 2026. V. 39. No. 05. P. 373–381. DOI: 10.15372/AOO20260502 [in Russian].
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Abstract:

Modern databases such as HITRAN and GEISA provide spectral line parameters only for Voigt profile (VP) calculations. Spectral modeling for describing various processes in many areas of chemistry, physics, earth sciences, and engineering uses this line profile for collisional isolated transitions. However, the use of VP leads to high errors as compared to high-precision experimental spectra. More sophisticated models have been developed for spectral modeling that take into account “non-Voigt" effects, such as changes in molecular velocity due to collisions and the velocity dependence of the broadening and shift coefficients during collisions. In this paper, we present the results of high-precision measurements and analysis of the absorption spectra in 12C16O in the pressure range from 0.001 to 0.3 atm using “non-Voigt” profiles. We analyze the pressure dependences of parameters of VP, RP, qSDVP–D2, qSDVP, and qSDRP profiles of the P3–P8 lines of 12C16O. We show that the intensity S and the profile parameters Γ0 and D0 linearly depend on pressure, regardless of the profile type. The intensities S and the broadening Γ0/PCO and shift Δ0/PCO coefficients for the profiles qSDVP–Δ2 and qSDVP coincide with the experimental accuracy. Calculations using the VP demonstrate deviations of S, Γ0/PCO, and Δ0/PCO values from the results for qSDVP–Δ2 and qSDVP within 1–2%. A nonlinear dependence of Γ2 and Δ2 on pressure is observed when using qSDVP–ΔD2, qSDVP, and qSDRP. The applicability limits of the profile models for describing high-precision experimental spectra of 12C16O molecule are estimated.

Keywords:

diode spectrometer, line profile, absorption line broadening, wind effect, pressure dependence, carbon monoxide

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References:

1. Dicke R.H. The effect of collisions upon the Doppler width of spectral lines // Phys. Rev. 1953. V. 89. P. 472–473. DOI: 10.1103/PhysRev.89.472.
2. Berman P.R. Speed-dependent collisional width and shift parameters in spectral line profile // J. Quant. Spectrosc. Radiat. Transfer. 1972. V. 12, N 9. P. 1331–1342. DOI: 10.1016/0022-4073(72)90189-6.
3. Rosenkranz P. Shape of the 5 mm oxygen band in the atmosphere // IEEE Trans. Antennas Propag. 1975. V. 23. P. 498–506. DOI: 10.1109/TAP.1975.1141119.
4. Predoi-Cross A., Unni A.V., Liu W., Schofield I., Holladay C., McKellar A.R.W., Hurtmans D. Line shape parameters measurement and computations for self-broadened carbon dioxide transitions in the 30012 < 00001 and 30013 < 00001 bands, line mixing, and speed dependence // J. Mol. Spectrosc. 2007. V. 245. P. 34–51. DOI: 10.1016/j.jms.2015.11.005.
5. Ngo N.H., Lisak D., Tran H., Hartmann J.-M. An isolated line-shape model to go beyond the Voigt profile in spectroscopic databases and radiative transfer codes // J. Quant. Spectrosc. Radiat. Transfer. 2013. V. 129. P. 89–100.
6. Hartmann J.-M., Tran H., Armante R., Boulet C., Campargue A., Forget F., Gianfrani L., Gordon I., Guerlet S., Gustafsson M., Hodges J.T., Kassi S., Lisak D., Thibault F., Toon G.C. Recent advances in collisional effects on spectra of molecular gases and their practical consequences // J. Quant. Spectrosc. Radiat. Transfer. 2018. V. 213. P. 178–227. DOI: 10,1016/j.jqsrt.2018.03.016.
7. Kapitanov V.A., Osipov K.Yu., Protasevich A.E., Ponomarev Yu.N., Ponurovskii Ya.Ya. Effekt Dike, stolknovitel'noe sujenie i interferentsiya pri samoushirenii linii pogloshcheniya CO2 v polose 30013 ← 00001. Izmereniya i testirovanie modelei kontura // Optika atmosf. i okeana. 2021. V. 34, N 5. P. 334–342. DOI: 10.15372/AOO20210504; Kapitanov V.A., Osipov K.Yu., Protasevich A.E., Ponomarev Yu.N., Ponurovskii Ya.Ya. Dicke narrowing, pressure dependence, and mixing of self-broadened CO2 absorption lines in the 30013 ← 00001 band: Measurements and line profile testing // Atmos. Ocean. Opt. 2021. V. 34, N 5. P. 381–389.
8. Rohart F., Mader H., Nikolaisen H.-W. Speed dependence of rotational relaxation induced by foreign gas collisions: Studies on CH3F by millimeter wave coherent transients // J. Chem. Phys. 1994. V. 101. P. 6475–6486. DOI: 10.1063/1.468342.
9. Rohart F., Ellendt A., Kaghat F., Mäder H. Self and polar foreign gas line broadening and frequency shifting of CH3F: Effect of the speed dependence observed by millimeter-wave coherent transients // J. Mol. Spectrosc. 1997. V. 185. P. 222–233. DOI: 10.1006/jmsp.1997.7395.
10. Berman R., Duggan P., Sinclair P.M., May A.D., Drummond J.R. Direct measurements of line-mixing coefficients in the ν1 + ν2 Q-branch of CO2 // J. Mol. Spectrosc. 1997. V. 182. P. 350–363. DOI: 10.1006/jmsp.1996.7226.
11. Long D.A., Bielska K., Lisak D., Havey D.K., Okumura M., Miller C.E., Hodqes J.T. The air-broadened, near-infrared CO2 line shape in the spectrally isolated regime: Evidence of simultaneous Dicke narrowing and speed dependence // J. Chem. Phys. 2011. V. 135. P. 064308. DOI: 10.1063/1.3624527.
12. DʼEu J.-F., Lemoine B., Rohart F. Infrared HCN lineshapes as a test of Galatry and speed-dependent Voigt profiles // J. Mol. Spectrosc. 2002. V. 212. P. 96–110. DOI: 10.1006/jmsp.2002.8520.
13. Lisak D., Hodqes J.T., Ciurylo R. Comparison of semiclassical line-shape models to rovibrational H2O spectra measured by frequency-stabilised cavity ring-down spectroscopy // Phys. Rev. A. 2006. V. 73. P. 012507. DOI: 10.1103/PhysRevA.73.012507.
14. Duggan P., Sinclair P.M., Le Flohic M.P., Forsman J.W., Berman R., May A.D., Drummond J.R. Testing the validity of the optical diffusion coefficient: Line-shape measurements of CO perturbed by N2 // Phys. Rev. A. 1993. V. 48, N 3. P. 2077–2083. DOI: 10.1103/physreva.48.2077.
15. Wehr R., Ciuryło R., Vitcu A., Thibault F., Drummond J.R., May A.D. Dicke-narrowed spectral line shapes of CO in Ar: Experimental results and a revised interpretation // J. Mol. Spectrosc. 2006. N 235. P. 54–68. DOI: 10.1016/j.jms.2005.10.009.
16. Kapitanov V.A., Ponurovskii Ya.Ya., Osipov K.Yu., Ponomarev Yu.N. Izmereniya i analiz spektra perekryvayushchikhsya linii pogloshcheniya chistogo NH3 v oblasti 6611.6–6613.5 cm–1 // Optika atmosf. i okeana. 2022. V. 35, N 11. P. 896–902. DOI: 10.15372/AOO20221103; Kapitanov V.A., Ponurovskii Ya.Ya., Osipov K.Yu., Ponomarev Yu.N. Pure NH3 spectrum measurements and analysis of overlapping absorption lines in the 6611.6–6613.5 cm-1 region // Atmos. Ocean. Opt. 2023. V. 36, N 1. P. 7–13.
17. Kapitanov V.A., Ponurovskii Ya.Ya. Analiz spektra pogloshcheniya H2S v diapazonakh 6227.506–6236.844 i 6244.188–6245.348 cm–1: polojeniya tsentrov linii pogloshcheniya, intensivnosti, koeffitsienty samoushireniya i samosdviga // Optika atmosf. i okeana. 2024. V. 37, N 1. P. 22–31. DOI: 10.15372/AOO20240103; Kapitanov V.A., Ponurovskii Ya.Ya. Absorption spectrum of pure H2S in the 6227.506–6236.844 and 6244.188–6245.348 cm-1 ranges: Absorption line positions and intensities, self-broadening, and self-shift coefficients // Atmos. Ocean. Opt. 2024. V. 37, N 2. P. 151–161.
18. Fadeeva V.N., Terent'ev N.M. Tablitsy znachenii integrala veroyatnostei ot kompleksnogo argumenta. M.: Gostekhizdat, 1954. 268 p.
19. Rautian S.G., Sobel'man I.I. Vliyanie stolknovenii na doplerovskoe ushirenie spektral'nykh linii // Uspekhi fiz. nauk. 1966. V. 90. P. 209–236.
20. Keeyoon S., Prasad V. Intensities, collision-broadened half-widths, and collisional-induced line shifts in the second overtone band of 12C16O // J. Quant. Spectrosc. Radiat. Transfer. 2004. V. 83. P. 445–458. DOI: 10.1016/S0022-4073(03)00015-3.
21. Chackerian Jr.C., Freedman R., Giver L.P., Brown L.R. Absolute rovibrational intensities and self-broadening and self-shift coefficients for the X1Σ+ v = 30 ← v = 1 band of 12C16O // J. Mol. Spectrosc. 2001. V. 210. P. 119–26. DOI: 10.1006/jmsp.2001.8447.
22. Predoi-Cross A., Hnatovsky C., Strong K., Drummond J.R., Benner D.C. Temperature dependence of self- and N2-broadening and pressure-induced shifts in the 3–0 band of CO // J. Mol. Struct. 2004. V. 695–696. P. 269–86. DOI: 10.1016/S0022-2860(04)00043-2.
23. Jacquemart D., Mandin J.-Y., Dana V., Picqué N., Guelachvili G. A multispectrum fitting procedure to deduce molecular line parameters: Application to the 3–0 band of 12C16O // Eur. Phys. J. D. 2001. V. 14. P. 55–69. DOI: 10.1007/s100530170235.
24. Picqué N., Guelachvili G., Dana V., Mandin J.-Y. Absolute line intensities, vibrational transition moment, and self-broadening coefficients for the 3–0 band of 12C16O // J. Mol. Struct. 2000. V. 517–518. P. 427–434. DOI: 10.1016/S0022-2860(99)00267-7.
25. Picqué N., Guelachvili G. Absolute wavenumbers and self-induced pressure lineshift coefficients for the 3–0 vibration–rotation band of 12C16O // J. Mol. Spectrosc. 1997. V. 185. P. 244–248. DOI: 10.1006/jmsp.1997.7396.
26. Donald R., Burgess Jr. Self-Diffusion and Binary-Diffusion Coefficients in Gases. NIST, 2024. 22 р. DOI: 10.6028/NIST.TN.2279.
27. Borkov Yu.G., Solodov A.M., Solodov A.A., Petrova T.M., Karlovets E.V., Perevalov V.I. Fourier transform CO spectra near 1.6 μm // J. Quant. Spectrosc. Radiat. Transfer. 2020. V. 253. P. 07064. DOI: 10.1016/j.jqsrt.2020.107064.
28. Huang Q., Wang J., Li J.-K., Nie Z.-L., Liu A.-W., Tan Y., Hu S.-M. Line shape parameters of self-broadened CO transitions in the (3–0) overtone band // J. Quant. Spectrosc. Radiat. Transfer. 2025. V. 343. P. 109483. DOI: 10.1016/j.jqsrt.2025.109483.
29. Lyulin O.M. Opredelenie parametrov spektral'nykh linii iz neskol'kikh spektrov pogloshcheniya s pomoshch'yu programmy MultiSpectrum Fitting // Optika atmosf. i okeana. 2015. V. 28, N 5. P. 408–416. DOI: 10.15372/AOO20150504; Lyulin O.M. Determination of spectral line parameters from several absorption spectra with the MultiSpectrum Fitting Computer Code // Atmos. Ocean. Opt. 2015. V. 28, N 6. P. 487–495.