Theoretical study of the infrared and ultraviolet spectrum of the radical F2CN.

H. Dupin , Isabelle Baraille (1) , C. Larrieu , Alain Dargelos (1)

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

The aim of this work is to provide theor. data to rationalize and complement exptl. results previously obtained for the F2CN radical. A vibrational anal. and a study of the 1st low-lying electronic states of this radical are reported. B3LYP and CCSD(T) wave functions were used to calc. the optimized geometry and the potential function, while the electronic vertical transitions were studied from a CASPT2 approach. The vibrational anal. was carried out with a quartic force field and the interpretation of the Fermi resonance obsd. near 1700 cm-1 needs the inclusion of both cubic and quartic kinetic and potential terms in the vibrational Hamiltonian.

Mots clés: IR UV spectra; radical fluorine cyanide

Domaines: Chimie; Chimie théorique et/ou physique

H. Dupin, Isabelle Baraille, C. Larrieu, Alain Dargelos. Theoretical study of the infrared and ultraviolet spectrum of the radical F2CN.. Chemical Physics, 2000, 256, pp.7--13. ⟨10.1016/S0301-0104(00)00099-9⟩. ⟨hal-01536033⟩