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

Abstract

Excitation energies and electronic densities have been calculated for the singlet—singlet electronic transitions in carbonyl fluoride, trifluoroacetyl fluoride and perfluoromethyl perfluoroacetate using the CNDO/S-CI method. Various approximations were used to evaluate the two-center Coulomb repulsion integrals and the core Hamiltonian matrix elements.