Gianfranco Pacchioni, Paul S. Bagus
Physical Review B
The hole states of O2+, obtained by ionization of the oxygen molecule, have been examined theoretically in three approximations: (i) The frozen orbital approximation, which consists of single configuration calculations in terms of the Hartree-Fock orbitals for the neutral O2 molecule; (ii) direct hole-state calculations in which g or a inversion symmetry is imposed on each molecular orbital; (iii) direct hole-state calculations without the restriction in (ii). For the 1s 4∑ - hole state the three approximations yield the following ionization potentials: (i) 563.5 eV; (ii) 554.4 eV; (iii) 542.0 eV. The experimental ionization potential is 543.1 eV, and it is concluded that the hole state is localized on one of the two oxygen atoms.
Gianfranco Pacchioni, Paul S. Bagus
Physical Review B
Paul S. Bagus, Henry F. Schaefer III, et al.
The Journal of Chemical Physics
Gianfranco Pacchioni, Francesc Illas, et al.
The Journal of Chemical Physics
Paul S. Bagus, Charles W. Bauschlicher Jr.
Journal of Electron Spectroscopy and Related Phenomena