SCF MS Xα determination of ionization energies and atomic populations of octaedral TiO-86 cluster
- 31 July 1979
- journal article
- Published by Elsevier in Solid State Communications
- Vol. 31 (1) , 55-58
- https://doi.org/10.1016/0038-1098(79)90533-7
Abstract
No abstract availableKeywords
This publication has 10 references indexed in Scilit:
- Covalency effects in transition-metal perovskitelike compounds: Partial densities ofandstates and photoelectron valence-band spectraPhysical Review B, 1978
- First ionisation potentials of atoms obtained with local-density schemesJournal of Physics B: Atomic and Molecular Physics, 1978
- X-ray photoelectron spectra, theoretical band structures, and densities of states for BaTiand KNbPhysical Review B, 1978
- A SCF-Xα MO study of core photoelectron shake-up satellites in MnF2 and MnI2Journal of Electron Spectroscopy and Related Phenomena, 1977
- Electronic structure of phosphate ion calculated by the MS Xα method using various sets of atomic spheres radiiChemical Physics Letters, 1976
- MSXα calculations of octahedral clusters in titanium and vanadium oxidesChemical Physics, 1975
- SCF-X αSW calculations on PH3 using a nonempirical scheme for choosing overlapping-sphere radiiThe Journal of Chemical Physics, 1974
- Calculation of molecular ESCA spectra by the multiple-scattering-Xα methodThe Journal of Chemical Physics, 1973
- Energy Bands for KNi, SrTi, KMo, and KTaPhysical Review B, 1972
- Optimization of the Statistical Exchange Parameterfor the Free Atoms H through NbPhysical Review B, 1972