Molecular orbital calculations on transition metal complexes. Part 5.—Electronic structure of CrO 2–4 and Cr2O3

Abstract

SCF MO calculations using CNDO approximations are reported for the chromium–oxygen species CrO^2–₄ and Cr₂O₃. The orbital energies for the two systems are compared with an empirical picture derived from measurements of the CrK, CrL_III and OK X-ray spectra. The overall picture of orbital levels from the two methods is fairly similar. The resulting computed orbital energies and eigenfunctions have been used to suggest alternative assignments for some of the X-ray bands.