Fig. 7. Kohn Sham molecular orbital representations of the principal frontier orbitals of 9– with hydrogen atoms omitted for clarity. (a) HOMO (365a, –1.884 eV); (b) HOMO–7 (358a, –2.598 eV); (c) HOMO–8 (357a, –2.599 eV). The computed thorium-nitride distances are 2.1373 and 2.1373 Å and the computed Th–Nnitride–Th angle is 180°.
