Ab initio variational predictions for understanding highly congested spectra: rovibrational assignment of 108 new methane sub-bands in the icosad range (6280-7800 cm-1)

Phys. Chem. Chem. Phys., 2016, 18,176-189
DOI: 10.1039/C5CP05265C, Paper

Michael Rey, Andrei V. Nikitin, Alain Campargue, Samir Kassi, Didier Mondelain, Vladimir G. Tyuterev
This work demonstrates for the first time how accurate first principles global calculations allow assigning complicated spectra of a molecule with more than 4 atoms.
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