Theoretical Reims-Tomsk Spectral data

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Line-by-line lists of ethylene


All theoretical ethylene line lists included in TheoReTS are calculated by the variational method from the following ab initio based potential energy surface (PES) and dipole moment surfaces (DMS):

PES :
T. Delahaye, A. Nikitin, M. Rey, P. G. Szalay and Vl.G. Tyuterev, "A new accurate ground-state potential energy surface of ethylene and predictions for rotational and vibrational energy levels", J. Chem. Phys, 141, 104301 (2014). 

Ab initio DMS:
T. Delahaye, A. Nikitin, M. Rey, P. G. Szalay and Vl.G. Tyuterev, Accurate dipole moment surface of ethylene,  Chemical Physics Letters 639, 275 (2015),

Variational method for vibration-rotation spectra calculations is the same as in case of methane ( see "methane" panel)


Line-by-line lists of ethylene at T=296K is calculated with Intensity cut-off 1E-25 cm/molecule.

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

Isotopologue 12C2H4

Line-by-line list of 12C2H4 at 80K in range 0-5200 cm-1  (12C2H4_80K_0_5200_1E26.pred.gz, size 2.11MB);
Line-by-line list of 12C2H4 at 160K in range 0-5200 cm-1  (12C2H4_160K_0_5200_1E26.pred.gz, size 5.23MB);
Line-by-line list of 12C2H4 at 296K in range 0-5200 cm-1  (12C2H4_296K_0_5200_1E26.pred.gz, size 23.05MB);
Line-by-line list of 12C2H4 at 500K in range 0-5200 cm-1  (12C2H4_500K_0_5200_1E26.pred.gz, size 139.97MB);
Line-by-line list of 12C2H4 at 700K in range 0-5200 cm-1  (12C2H4_700K_0_5200.pred.gz, size 543.56MB).

Isotopologue 13C2H4

Line-by-line list of 13C2H4 at 296K in range 0-3000 cm-1  (13C2H4_0_3000_296K_1E25.pred.gz, size 3.58MB).