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):

PES :
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)


Light line list of phosphine at T=296K is calculated with Intensity cut-off 1E-25 cm/molecule in the wavenumber range 0-7000 cm-1.

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)

Line-byline list of PH3 at 296K in range 0-3700 cm-1  (PH3_0_3700_296K_1E25.pred.gz, size 1.27MB);