Knowledge Bank

For the octahedral cluster $NiF6-4$, open and closed shell nonrelativistic Hartree-Fock-Roothaan SCF equations are set up in terms of AO coefficients of all occupied MO's and necessary one and two electron integrals over the basic AO's. The SCF equations are iterated to a convergence of $\pm 10-4$ in the MO coefficients for the ground and certain excited states. Appropriate configuration interaction matrices are set up in terms of the wave function and orbital energies calculated for the lowest state of the particular symmetry and then diagonalized. Calculated spectral transition energies thus obtained will be presented, along with the effect on the calculated spectrum of placing the $NiF6-4$ cluster in a rock salt lattice. Supported by a grant from the Advanced Research Projects Agency.