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))

作者：Rey Michael; Nikitin Andrei V; Campargue Alain; Kassi Samir; Mondelain Didier; Tyuterev Vladimir G

来源：Physical Chemistry Chemical Physics, 2016, 18(1): 176-189.

DOI：10.1039/c5cp05265c

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.

• 出版日期2016-1-7