THEORETICAL INVESTIGATION OF THE CORE IONIZED STATES OF THE SIMPLE CARBENES, CH2, CHF AND CF2

Non-empirical LCAO MO SCF computations have been carried out on the lowest energy singlet and triplet states and corresponding core hole states of the simple carbenes, CH2, CHF and CF2. An analysis is presented of changes in binding and relaxation energies for the core-ionized species and comparisons are drawn with the corresponding data for the dimers (viz. the appropriate substituted ethylenes). Changes in equilibrium geometries on core ionization have also been investigated and these suggest line broadening of the spectra arising from vibrational excitations accompanying core ionization. © 1979.