Valence electronic structure and photofragmentation of 1,1,1,2-tetrafluoroethane (CF3-CH2F).

The electronic structure and fragmentation of the hydrofluorocarbon compound 1,1,1,2-tetrafluoroethane (CF3 -CH2F) were studied using spectroscopical methods and quantum chemical calculations. Valence photoelectron spectra and the ionic fragmentation products were recorded with synchrotron radiation in the vacuum ultraviolet (VUV) region. The geometric and electronic structures of the CF3-CH2F molecule were calculated using the complete active space perturbation theory of second order. The calculated vertical ionization energies were used to interpret the experimental photoelectron spectrum. VUV photodissociation of the sample molecule was studied with photoelectron-photoion coincidence spectroscopy. Coincident ion yields are shown for several cations as a function of electron binding energy. The experimental data are discussed in comparison with theory and previous work. [ABSTRACT FROM AUTHOR]