Anharmonic force field and vibrational spectra of perfluoromethanimine CF2NF

Philippe Carbonnière (1) , Didier Bégué (1) , Claude Pouchan (1)

1 IPREM - Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux

Accurate quartic anharmonic force field for perfluoromethanimine CF2NF has been calculated from the MP2 method using a triple ζ basis set. The vibrational wavenumbers calculated using a variation-perturbation algorithm agree for the fundamental bands very well with the experimental data. Our results predict a new interpretation of some overtone bands observed in the medium infrared region between 250 and 3500 cm-1.

Domaines: Chimie théorique et/ou physique

Philippe Carbonnière, Didier Bégué, Claude Pouchan. Anharmonic force field and vibrational spectra of perfluoromethanimine CF2NF. Journal of Physical Chemistry A, 2002, 106 (40), pp.9290-9293. ⟨10.1021/jp021321v⟩. ⟨hal-01598757⟩