Theoretical Reims-Tomsk Spectral data

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Line-by-line lists of phosphine

All theoretical phosphine 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):

A.V. Nikitin, F.Holka, Vl.G. Tyuterev, and J. Fremont, Vibration energy levels of the PH3, PH2D, and PHD2 molecules calculated from high order potential energy surface,  J. Chem. Phys., 130, 244312 (2009)

Ab initio DMS:
A.V. Nikitin, M. Rey and Vl. G. Tyuterev, "High Order Dipole Moment surface of PH3, J. Mol. Spectroscopy, 305, 40-47 (2014)

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

The variational calculations of the PH2D and PHD2 line lists are described in:
D. Viglaska, M. Rey, A.V. Nikitin, and Vl.G. Tyuterev, Isotopic and symmetry breaking effects on phosphine spectra under H → D substitutions from ab initio variational calculations, J. Chem. Phys., 149, 174305 (2018).

The experimentally corrected PH3 line list in the range 2733-3660 cm-1:
A.V. Nikitin, Y.A. Ivanova, M. Rey, S.A. Tashkun, G.C. Toon, K. Sung and Vl.G. Tyuterev, Analysis of PH3 spectra in the Octad range 2733–3660 cm-1, Journal of Quantitative Spectroscopy & Radiative Transfer, 203, 472–479 (2017).

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

Line-by-line list of PH3 at 296K in range 0-7000 cm-1  (PH3_0_7000_296K_1E25.pred.gz, size 1.71MB);
Line-by-line list of PH2D at 296K in range 0-5000 cm-1  (PH2D_0_5000_296K_1E-27.pred.gz, size 15.86MB);
Line-by-line list of PHD2 at 296K in range 0-5000 cm-1  (PHD2_0_5000_296K_1E-27.pred.gz, size 27.50MB);