Theoretical study of the infrared and ultraviolet spectrum of the radical F2CN Original Research Article

The aim of this work is to provide theoretical data in order to rationalize and complement experimental results previously obtained for the F2CN radical. A vibrational analysis and a study of the first low-lying electronic states of this radical are reported. B3LYP and CCSD(T) wave functions are used to calculate the optimized geometry and the potential function, while the electronic vertical transitions are studied from a CASPT2 approach. The vibrational analysis was carried out with a quartic force field and we show that the interpretation of the Fermi resonance observed near 1700 cm−1 needs the inclusion of both cubic and quartic kinetic and potential terms in the vibrational hamiltonian.