Methyl fluoride CH3FAll 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.