Optika Atmosfery i Okeana Journal

Vol. 39, issue 09, article # 4

Starikov V. I. Calculations of temperature dependence of broadening and shift coefficients of H₂O perturbed by hydrogen. // Optika Atmosfery i Okeana. 2026. V. 39. No. 09. P. 747–754. DOI: 10.15372/AOO20260904 [in Russian].
Copy the reference to clipboard

Abstract:

Collision-broadening (γ) and shift (δ) coefficients are calculated for water vapor broadened by H₂ in the spectral range 0.6–12160 cm^-¹ with the use of the semi-classical Robert and Bonamy formalism with exact trajectories. It is shown that calculated function γ(T) depends on the used isotropic potential of the intermolecular interaction. Temperature parameters for 26 rotational transitions from the terahertz range were determined. An analytical model is presented that makes it possible to calculate the temperature dependence of the broadening coefficients in a wide spectral range. The temperature dependence of the average line shift was also determined. The results can be used in astrophysical application.

Keywords:

H2O, line broadening, line shift, hydrogen, temperature dependence

Figures:

References:

1. Dutta J.M., Jones C.R., Goyette T.M., De Lucia F.C. The hydrogen and helium pressure broadening at planetary temperatures of the 183 and 380 GHz transitions of water vapor // Icarus. 1993. V. 102. P. 232–239. DOI: 10.1006/icar.1993.1046.
2. Brown L.R., Plymate C. H₂ – broadened H₂¹⁶O in four infrared bands between 55 and 4045 cm^-¹ // J. Quant. Spectrosc. Radiat. Transfer. 1996. V. 56. P. 263–282. DOI: 10.1016/0022-4073(95)00191-3.
3. Steyert D.W., Wang W.F., Sirota J.M., Donahue N.M., Reuter D.C. Hydrogen and helium pressure broadening of water transitions in the 380–600 cm^-¹ region // J. Quant. Spectrosc. Radiat. Transfer. 2004. V. 83. P. 183–191. DOI: 10.1016/S0022-4073(02)00300-X.
4. Lucchesini A., Gozzini S., Gabbanini C. Water vapor overtones pressure line broadening and shifting measurements // Eur. Phys. 2000. V. 8. P. 223–226. DOI: 10.1007/s100053-000-8807-z.
5. Langlois S., Birbeck T.P., Hanson R.K. Temperature dependent collision-broadening parameters of H₂O lines in the 1.4 mm region using diode laser absorption spectroscopy // J. Mol. Spectrosc. 1994. V. 167. P. 272–281. DOI: 10.1006/jmsp.1994.1234.
6. Zeninari V., Parvitte B., Courtois D., Lavrentieva N.N., Ponomarev Yu.N., Durry G. Pressure broadening and shift coefficients of H₂O due to perturbation by N₂, O₂, H₂ and He in the 1.39 mm region: Experiment and calculations // Mol. Phys. 2004. V. 102. P. 1697–1706. DOI: 10.1080/00268970412331287133.
7. Petrova T.M., Solodov A.M., Solodov A.A., Deichuli V.M., Starikov V.I. Measurements and calculations of H₂-broadening and shift parameters of water vapour transitions of the n₁+ n₂+ n₃ band // Mol. Phys. 2018. V. 116. P. 1409–1420. DOI: 10.1080/00268976.2018.1432905.
8. Petrova T.M., Solodov A.M., Solodov A.A., Deichuli V.M., Starikov V.I. Measurements and calculations of H₂-broadening and shifting parameters of water vaportransitions in a wide spectral region // Mol. Phys. 2018. V. 116. P. 3631–3641. DOI: 10.1080/00268976.2018.1503743.
9. Dick M.J., Drouin B.J., Pearson J.C. A collisional cooling investigation of the pressure broadening of the 1₁₀ ← 1₀₁ transitions of water from 17 to 200 K // J. Quant. Spectrosc. Radiat. Transfer. 2009. V. 110. P. 619–627. DOI: 10.1016./j.jqsrt.2018.2008.11.012.
10. Dick M.J., Drouin B.J., Pearson J.C. Collisional cooling investigation of THz rotational transitions of water // Phys. Rev. A. 2010. V. 81. Р. 022706. DOI: 10.1103/PhysRevA.81.022706.
11. Gamache R.R., Lynch R., Brown L.R. Theoretical calculations of pressure broadening coefficients for H₂O perturbed by hydrogen or helium gas // J. Quant. Spectrosc. Radiat. Transfer. 1996. V. 56. P. 471–487. DOI: 10.1016/S0022-4073(96)00033-X.
12. Gamache R.R., Vispoel B. On the temperature dependence of half-widths and line shifts for molecular transitions in the microwave and infrared regions // J. Quant. Spectrosc. Radiat. Transfer. 2018. V. 217. P. 440–452. DOI: 10.1016/j.jqsrt.2018.05.019.
13. Gamache R.R, Vispoel B., Renaud C.L., Cleghorn K., Hartmann L. Vibrational dependence, temperature dependence, and prediction of line shape parameters for the H₂O–H₂ collision system // Icarus. 2019. V. 326. P. 186–196. DOI: 10.1016/j.icarus.2019.02.011.
14. Robert D., Bonamy J. Short range force effects in semiclassical molecular line broadening calculations // J. Phys. 1979. V. 40. P. 923–943. DOI: 10.1051/jphys:019790040010092300.
15. Bykov A.D., Lavrent'eva N.N., Sinitsa L.N. Vychislenie rezonansnykh funktsii dlya real'nykh traektorii // Optika atmosf. i okeana. 1992. V. 5, N 11. P. 1127–1131.
16. Labani B., Bonamy J., Robert D., Hartmann J.-M., Taine J. Collisional broadening of rotation-vibration lines for asymmetric top molecules. I. Theoretical model for both distant and close collisions // J. Chem. Phys. 1986. V. 84. P. 4256–4267. DOI: 10.1063/1.450047.
17. Hirschfelder J.O., Curtiss C.F., Bird R.B. Molecular Theory of Gases and Liquids. New York: Wiley, 1967. 1280 p.
18. Golubiatnikov G.Yu. Shifting and broadening parameters of the water vapor 183-GHz line (3₁₃–2₂₀) by H₂O, O₂, N₂, CO₂, H₂, He, Ne, Ar, and Kr at room temperature // J. Mol. Spectrosc. 2005. V. 230. P. 196–198. DOI: 10.1016/j.jms.2004.10.011.