Theoretical Reims-Tomsk Spectral data

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Methyl fluoride CH3F

All theoretical Methyl fluoride spectra in TheoReTS are calculated by the variational method from the following ab initio based potential energy surface (PES) and dipole moment surfaces (DMS):

M Rey, A. Nikitin, Y Babikov, E. Starikova, S. Tashkun, Y S Chizhmakova, A. A. Rodina, Y. A. Ivanova, and V. Tyuterev ,Theoretical Reims-Tomsk spectroscopic line lists (THEORETS) for molecules of planetological and astrophysical interest, HRMS Colloquium , Dijon, France, September 2015.

Variational method for vibration-rotation spectra calculations is the same as in case of methane ( see "methane" panel)
Spectra simulations (Cross-section, Absorbtion coefficient, Absorption, Transmittance, and Radiance) are available in the wave number range 0 - 6200 cm-1 and temperature range 70 - 300 K.

Go to the section Spectra simulations.

Line-by-line lists are in progress.