机译:Bulk and (100) surface d - d excitation energies in NiO from first-principles Hartree-Fock calculations
Univ St Andrews, Sch Chem, St Andrews KY16 9ST, Fife, Scotland.;
Ab initio quantum chemical methods and calculations; Electron density; excitation spectra calculations; Low index single crystal surfaces; Nickel oxides; Li-doped nio; Electronic-transitions; Nio(100) surface;