Trifluorides of nitrogen and phosphorus and their oxides. An MS-SCF-X calculation of the electronic structure and photoelectron spectra

The electronic structure and the photoelectron spectra of the title compounds have been investigated by the MS-SCF-Xa method. The electronic structures have been analyzed in terms of composition and nature of the molecular orbitals and particular attention is paid to the correlation with the corresponding oxides. The calculated ionization potentials show a good quantitative accord with the experimental data and allow assignments of the photoelectron spectra which largely agree with those proposed previously.