Theoretical calculation of the singlet-triplet electronic transition and photochemical reactivity in carbonyl fluoride,trifluoroacetyl fluoride and perfluoromethyl perfluoroacetate

Molecular properties following electronic excitation were studied and calculations were performed for the singlet-triplet electronic transitions of carbonyl fluoride, perfluoroacetyl fluoride and perfluoromethyl perfluoroacetate by means of the CNDO/S-CI method. Various approximations were used to evaluate the core Hamiltonian matrix elements.