| We present a generic model to compute the Relaxation Matrix easily adaptable to any molecule and type of spectroscopic lines or bands in non-reactive molecule collisions regimes. It also provides the dipole moment of every transition and level population of the selected molecule. The model is based on the Energy-Corrected Sudden (ECS) approximation/theory introduced by DePristo (1980), and on previous Relaxation Matrix studies for the interaction between molecular ro-vibrational levels (Ben-Rueven, 1966), atoms (Rosenkranz, 1975), linear molecules (Strow and Reuter, 1994; Niro, Boulet and Hartmann, 2004), and symmetric but not linear molecules (Tran et al., 2006).
The model is open source, and it is user-friendly. To the point that the user only has to select the wished molecule and vibrational band to perform the calculations. It reads the needed spectroscopic data from the HIgh-resolution TRANsmission molecular absorption (HITRAN) (Rothman et al., 2013) and ExoMol (Tennyson and Yurchenko, 2012).
In this work we present an example of the calculations with our model for the case of the 2ν3 band of methane (CH4), and a comparison with a previous work (Tran et al., 2010).
The data produced by our model can be used to characterise the line-mixing effects on ro-vibrational lines of the infrared emitters of any atmosphere, to calculate accurate absorption spectra, that are needed in the interpretation of atmospheric spectra, radiative transfer modelling and General Circulation Models (GCM).
References
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[3] P.W. Rosenkranz, Shape of the 5 mm Oxygen Band in the Atmosphere, IEEE Transactions on Antennas and Propagation, vol. AP-23, no. 4, pp. 498-506, 1975.
[4] Strow, L.L., D.D. Tobin, and S.E. Hannon, A compilation of first-order line mixing coefficients for CO2-Q branches, Journal of Quantitative Spectroscopy and Radiative Transfer, vol. 52, pp. 281-294, 1994.
[5] Niro, Boulet and Hartmann, Spectra calculations in central and wing regions of CO2 IR bands between 10 and 20 μm, J. Quant. Spectr. Rad. Transf., 88 (4) : 483-498, 2004.
[6] H. Tran, P.M. Flaud, T. Fouchet, T. Gabard and J.M. Hartmann (2006); Model, software and database for line-mixing effects in the ν3 and ν4 bands of CH4 and tests using laboratory and planetary measurements — II: H2 Bibliography 181(and He) broadening and the atmospheres of Jupiter and Saturn. J. Quant. Spectr. Rad. Transf., 101 (2), 306 – 324, doi:10.1016/j.jqsrt.2005.11.033.
[7] Rothman et al., The HITRAN2012 molecular spectroscopic database, Journal of Quantitative Spectroscopy and Radiative Transfer, vol. 130, 2013.
[8] J. Tennyson, S. N. Yurchenko, "ExoMol: molecular line lists for exoplanet and other atmospheres", Monthly Notices of the Royal Astronomical Society 425, 21-33 (2012).
[9] H. Tran et al., The 2ν3 band of CH4 revisited with line mixing: Consequences for spectroscopy and atmospheric retrievals at 1.67μm, Journal of Quantitative Spectroscopy and Radiative Transfer, vol. 111, no 10, 2010. |