Paul S. Bagus, Henry F. Schaefer III
The Journal of Chemical Physics
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.
Paul S. Bagus, Henry F. Schaefer III
The Journal of Chemical Physics
Steven R. Ungemach, Henry F. Schaefer III, et al.
Journal of Molecular Spectroscopy
Gianfranco Pacchioni, Giuseppe Cogliandro, et al.
International Journal of Quantum Chemistry
Lars G. M. Pettersson, Paul S. Bagus
Physical Review Letters