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Ab initio calculation of the rotational spectrum of methane vibrational ground state

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Academic year: 2021

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Fig. 1. Calculated R(7-18)-spectra versus observed spectra (upside-down). 93 transition lines are present in both spectra
Fig. 2. Calculated R(7-18)-spectra versus spectra from HITRAN database (upside-down). 388 transition lines are present in both spectra corresponding to an intensity cutoff of 10 −32 cm −1 /(molecule.cm −2 ).
Fig. 3. Relative errors of the calculated transition wave numbers with respect to those deter- deter-mined by STDS [80] and of calculated intensities with respect to those obtained at SOLEIL
Fig. 4. Ab initio Q-Branch spectra for J ∈ {1, 30} corresponding to the transition wave numbers and intensities given in supplementary material.
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