Theoretical Reims-Tomsk Spectral data

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Line-by-line lists of germane

All theoretical germane spectra 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, M. Rey, A. Rodina, B. M. Krishna, and Vl. G. Tyuterev, Full-Dimensional Potential Energy and Dipole Moment Surfaces of GeH4 Molecule and Accurate First-Principle Rotationally Resolved Intensity Predictions in the Infrared, J. Phys. Chem. A, 2016, 120 (45), pp 8983–8997, DOI: 10.1021/acs.jpca.6b07732

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


Line-by-line lists

The lists contain 3 columns and are generated with the format
F12.4,E11.3,F13.5
corresponding to
Nu (cm-1)   Int (cm/molecule)   Elow (cm-1)

Line-by-line list of 74Geh4 at 296K in range 20-6200 cm-1 (Pred_74GeH4_F13F7_J0_J34_SL.out.gz, size 12.33MB);
Line-by-line list of 72Geh4 at 296K in range 20-6200 cm-1 (Pred_72GeH4_F13F7_J0_J34_SL.out.gz, size 12.34MB);
Line-by-line list of 70Geh4 at 296K in range 20-6200 cm-1 (Pred_70GeH4_F13F7_J0_J34_SL.out.gz, size 12.35MB);
Line-by-line list of 73Geh4 at 296K in range 20-6200 cm-1 (Pred_73GeH4_F13F7_J0_J34_SL.out.gz, size 12.33MB);
Line-by-line list of 76Geh4 at 296K in range 20-6200 cm-1 (Pred_76GeH4_F13F7_J0_J34_SL.out.gz, size 12.31MB).
 

Partition functions

Partition functions fot each isotopologue are calculated for temperature range 70-350K with the step 1K.
The data file contains 2 columns corresponding to T and Q(T) with format
F8.1,5X,F8.2
Partition function of 74Geh4 in range 70-350K (PF_74GeH4.out.gz, size 7KB);
Partition function of 72Geh4 in range 70-350K (PF_72GeH4.out.gz, size 7KB);
Partition function of 70Geh4 in range 70-350K (PF_70GeH4.out.gz, size 7KB);
Partition function of 73Geh4 in range 70-350K (PF_73GeH4.out.gz, size 7KB);
Partition function of 76Geh4 in range 70-350K (PF_76GeH4.out.gz, size 7KB).