Line-by-line lists of germaneAll 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).
The lists contain 3 columns and are generated with the format
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 functionsPartition 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
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).