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).

The variational calculations of the 13C2H4, 13C12CH4 and 12C2H3D line lists are described in:
D. Viglaska, M. Rey, T. Delahaye, A.V. Nikitin, First-principles calculations of infrared spectra for three ethylene isotopologues: 13C2H4, 13C12CH4 and 12C2H3D, Journal of Quantitative Spectroscopy & Radiative Transfer, 230, 142–154 (2019).

The line list for cis, trans, and as configurations of C2H2D2 (see Fig.1) are presented in:
D. Viglaska, Michael Rey, A.V. Nikitin, and Vl.G. Tyuterev, Symmetry effects in rotationally resolved spectra of bi-deuterated ethylene: Theoretical line intensities of cis, trans, and as – C2H2D2 isotopomers, J. Chem. Phys., 150, 194303 (2019).



Fig.1. Configurations of the three bideuterated ethylene molecules
(figure is taken from J. Chem. Phys., 2019, 150, 194303)

The lists contain 3 or 5 fields corresponding to
WN (cm-1)   Int (cm/molecule)   Elow (cm-1)
or
WN (cm-1)   Int (cm/molecule)   Elow (cm-1) Jlow  Jup
respectively.

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 0-8500 cm-1  (13C2H4_0_8500_296K_1E26.pred.gz, size 45.47MB).

Isotopologue 12C2H3D

Line-by-line list of 12C2H3D at 296K in range 150-6400 cm-1  (C2H3D_150_6400_296K_1E25.pred.gz, size 21.73MB).

Isotopologue 12C2H2D2

Line-by-line list of 12C2H2D2 cis at 296K in range 0-6400 cm-1  (C2H4_CIS_0_6400_296K_1E25.pred.gz, size 18.63MB);
Line-by-line list of 12C2H2D2 trans at 296K in range 0-6400 cm-1  (C2H4_TRANS_0_6400_296K_1E25.pred.gz, size 22.05MB);
Line-by-line list of 12C2H2D2 asym at 296K in range 0-6400 cm-1  (C2H4_ASYM_0_6400_296K_1E25.pred.gz, size 19.04MB).