Assignment and modelling of 12CH4 spectra in the 5550–5695, 5718–5725 and 5792–5814 cm−1 regions

• Published in: Journal of quantitative spectroscopy & radiative transfer Vol. 219; pp. 323 - 332
• Main Authors: Nikitin, A.V., Thomas, X., Daumont, L., Rey, M., Sung, K., Toon, G.C., Smith, M.A.H., Mantz, A.W., Protasevich, A.E., Tashkun, S.A., Tyuterev, Vl.G.
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 01.11.2018; Elsevier
• Subjects: CH4; Chemical Sciences; Effective Hamiltonian; Environmental Sciences; High resolution spectra; Infrared absorption; Intensities; Long path FTIR, Vibration-rotation states; Mathematics; Methane; Physics; Tetradecad; Methane; Intensities; Effective Hamiltonian; High resolution spectra; Long path FTIR, Vibration-rotation states; Infrared absorption; Tetradecad; CH4
• ISSN: 0022-4073; 1879-1352
• DOI: 10.1016/j.jqsrt.2018.08.006

•5819 line positions and intensities were retrieved from measured spectra in the 5550- 5825 cm−1 region.•More than 2800 new assignments were made in the region.•More than 3445 experimental line positions were modeled to 0.0024 cm−1. A new study of 12CH4 line positions and intensities was performed for the Tetradecad regions 5550,000–5695.250, 5718.8–5724.250 and 5792.36–5814.290 cm−1 using long path (202 m, 602 m, 1604 m and 1804 m) spectra of normal samples of CH4 at different pressures recorded with a Fourier transform spectrometer in Reims, France. Line positions and intensities were retrieved by least squares curve-fitting procedures and analyzed using the effective Hamiltonian and the effective dipole moment expressed in terms of irreducible tensor operators adapted to spherical top molecules. An 80 K spectrum recorded in Jet Propulsion Laboratory (JPL), Pasadena, of enriched 12CH4 was used for low-J line positions. Another 80 K spectrum of enriched 13CH4 from JPL was used to discern the isotopic lines. A new measured linelist contains positions and intensities for 5819 features. Quantum assignments were made for more than 3400 transitions, which represent ∼95% of the integrated line intensity observed in this region. All assigned 3445 line positions were fitted with RMS standard deviations of 0.0024 cm−1. The sum of observed intensities between 5550 and 5695 cm−1 fell within 2% of the predicted value from ab initio variational calculations reported in the TheoReTS database (http://theorets.univ-reims.fr; http://theorets.tsu.ru).