Theoretical Reims-Tomsk Spectral data

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Molecules » Methane CH4 » Low and room T linelists

(A) Line-by-line lists of methane at low and room temperatures

The lists contain 3 columns and are generated with the format
f12.4,es11.3,f13.5
corresponding to
Nu (cm-1)   Int (cm/molecule)   Elow (cm-1)

Isotopologue 12CH4

Line-by-line list of 12CH4 at 80K in range 0-13400 cm-1 (12CH4_80K_0_13400_1E-29.pred.gz, size 8.32MB, Nov 2017);
Line-by-line list of 12CH4 at 296K in range 0-13400 cm-1 (12CH4_296K_0_13400_1E-29.pred.gz, size 84.65MB, Nov 2017);

Isotopologue 13CH4

Line-by-line list of 13CH4 at 80K in range 0-13400 cm-1  (13CH4_80K_0_13400_1E-29.pred.gz, size 8.02MB, Sep 2017);
Line-by-line list of 13CH4 at 296K in range 0-13400 cm-1  (13CH4_296K_0_13400_1E-29.pred.gz, size 81.13MB, Sep 2017);

Isotopologue 12CH3D

Line-by-line list of 12CH3D at 296K in range 0-6500 cm-1  (12CH3D_296K_0_6500_1E25.pred.gz, size2.03MB, Nov 2017);

Isotopologue 12CH2D2

Spectra simulations (Cross-section, Absorbtion coefficient, Absorption, Transmittance, and Radiance) are available in the wave number range 0 - 5000 cm-1 and temperature range 70 - 300 K.

Go to the section Spectra simulations.

Line-by-line lists are in progress.

Isotopologue 12CD4

Line-by-line list of 12CD4 at 296K in range 0-3400 cm-1  (12CD4_0_3400_296K_1E25.pred.gz, size 269KB).


Variational methods for spectra calculations  are described in refs:

Rey, M.; Nikitin, A. V., Tyuterev, Vl. G. First-principles intensity calculations for the methane rovibrational spectra in the infrared up to 9300 cm-1. Phys. Chem. Chem. Phys., 15, 10049-10061 (2013)
http://dx.doi.org/10.1039/c3cp50275a
Rey, M.; Nikitin, A. V.; Tyuterev, Vl. G. Predictions for methane spectra from potential energy and dipole moment surfaces: isotopic shifts and comparative study of 13CH4 and 12CH4. J.Mol.Spectroscopy,  291, 85-97 (2013).    http://dx.doi.org/10.1016/j.jms.2013.04.003
M. Rey, A.V. Nikitin and Vl. G. Tyuterev, Accurate first-principles calculations for CH3D infrared spectra from isotopic and symmetry transformations, J. Chem. Phys., 141, 044316 (2014)        http://dx.DOI:10.1063/1.4890956
M. Rey, A.V. Nikitin, Vl. G. Tyuterev,  Convergence of normal mode variational calculations of methane spectra: Theoretical linelist in the icosad range computed from potential energy and dipole moment surfaces,
Journal of  Quantitative Spectroscopy & Radiative Transfer 164 (2015) 207–220.  http://dx.doi.org/10.1016/j.jqsrt.2015.06.009
M. Rey, A.V. Nikitin, M. Rey, Vl. G. Tyuterev , First predictions of rotationally resolved infrared spectra of Di-deuteromethane 12CH2D2 from potential energy and dipole moment surfaces, J.Phys . Chem. A, 119, 4763−4779 (2015)
http://dx.doi.org/10.1021/acs.jpca.5b00587