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Localized and Delocalized 1 s Hole States of the O 2 + Molecular Ion
Abstract
The hole states of O 2 +, 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 u inversion symmetry is imposed on each molecular orbital; (iii) direct hole-state calculations without the restriction in (ii). For the 1s 4Σ− 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.
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Cited by
The interpretation of XPS spectra: Insights into materials properties
Bagus, P. S., Ilton, E. S., & Nelin, C. J. (2013) · Surface Science Reports · doi:10.1016/j.surfrep.2013.03.001 · Cited by 448
Self-citationCharge-transfer dynamics studied using resonant core spectroscopies
Brühwiler, P. A., Karis, O., & Mårtensson, N. (2002) · Reviews of Modern Physics · doi:10.1103/revmodphys.74.703 · Cited by 372
Simulating X-ray Spectroscopies and Calculating Core-Excited States of Molecules
Norman, P., & Dreuw, A. (2018) · Chemical Reviews · doi:10.1021/acs.chemrev.8b00156 · Cited by 312
Marchenko, T., Carniato, S., Journel, L., Guillemin, R., Kawerk, E., Žitnik, M., Kavčič, M., Bučar, K., Bohinc, R., Petric, M., et al. (2015) · Physical Review X · doi:10.1103/physrevx.5.031021 · Cited by 20
Metadata
- Authors
- Bagus, P. S., & Schaefer, H. F.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1972-01-01
- Volume
- 56
- Issue
- 1
- Pages
- 224-226
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2028806420
- Cited by
- 335
- References
- 0
- FWCI
- 9.13
- Type
- journal article
- Language
- en
- Open access
- closed
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