1s2p RIXS Calculations for 3d Transition Metal Ions in Octahedral Symmetry
We present a series of 1s2p resonant inelastic X-ray scattering (RIXS) calculations for 3d transition metal ions in octahedral symmetry covering each ground state between 3d0 and 3d9. The calculations are performed in octahedral (Oh) symmetry using the crystal field multiplet theory. We discuss the...
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| Format: | Article |
| Language: | English |
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Wiley
2018-01-01
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| Series: | Journal of Spectroscopy |
| Online Access: | http://dx.doi.org/10.1155/2018/3618463 |
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| author | Patric Zimmermann Myrtille O. J. Y. Hunault Frank M. F. de Groot |
| author_facet | Patric Zimmermann Myrtille O. J. Y. Hunault Frank M. F. de Groot |
| author_sort | Patric Zimmermann |
| collection | DOAJ |
| description | We present a series of 1s2p resonant inelastic X-ray scattering (RIXS) calculations for 3d transition metal ions in octahedral symmetry covering each ground state between 3d0 and 3d9. The calculations are performed in octahedral (Oh) symmetry using the crystal field multiplet theory. We discuss the crystal field effects and the selection rules with respect to the 1s2p RIXS pre-edge and compare their final state energies with the corresponding 2p X-ray absorption spectrum (XAS). The calculations provide a detailed understanding of 1s2p RIXS and serve as a basis for the future analysis of experimental spectra and also as a starting point for calculations that add additional channels including the nonlocal peaks. |
| format | Article |
| id | doaj-art-e92a495c535e4fd7bcd936f4dc925d08 |
| institution | Kabale University |
| issn | 2314-4920 2314-4939 |
| language | English |
| publishDate | 2018-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Journal of Spectroscopy |
| spelling | doaj-art-e92a495c535e4fd7bcd936f4dc925d082025-02-03T01:21:42ZengWileyJournal of Spectroscopy2314-49202314-49392018-01-01201810.1155/2018/361846336184631s2p RIXS Calculations for 3d Transition Metal Ions in Octahedral SymmetryPatric Zimmermann0Myrtille O. J. Y. Hunault1Frank M. F. de Groot2Debye Institute of Nanomaterial Science, Utrecht University, 3584 CA Utrecht, NetherlandsDebye Institute of Nanomaterial Science, Utrecht University, 3584 CA Utrecht, NetherlandsDebye Institute of Nanomaterial Science, Utrecht University, 3584 CA Utrecht, NetherlandsWe present a series of 1s2p resonant inelastic X-ray scattering (RIXS) calculations for 3d transition metal ions in octahedral symmetry covering each ground state between 3d0 and 3d9. The calculations are performed in octahedral (Oh) symmetry using the crystal field multiplet theory. We discuss the crystal field effects and the selection rules with respect to the 1s2p RIXS pre-edge and compare their final state energies with the corresponding 2p X-ray absorption spectrum (XAS). The calculations provide a detailed understanding of 1s2p RIXS and serve as a basis for the future analysis of experimental spectra and also as a starting point for calculations that add additional channels including the nonlocal peaks.http://dx.doi.org/10.1155/2018/3618463 |
| spellingShingle | Patric Zimmermann Myrtille O. J. Y. Hunault Frank M. F. de Groot 1s2p RIXS Calculations for 3d Transition Metal Ions in Octahedral Symmetry Journal of Spectroscopy |
| title | 1s2p RIXS Calculations for 3d Transition Metal Ions in Octahedral Symmetry |
| title_full | 1s2p RIXS Calculations for 3d Transition Metal Ions in Octahedral Symmetry |
| title_fullStr | 1s2p RIXS Calculations for 3d Transition Metal Ions in Octahedral Symmetry |
| title_full_unstemmed | 1s2p RIXS Calculations for 3d Transition Metal Ions in Octahedral Symmetry |
| title_short | 1s2p RIXS Calculations for 3d Transition Metal Ions in Octahedral Symmetry |
| title_sort | 1s2p rixs calculations for 3d transition metal ions in octahedral symmetry |
| url | http://dx.doi.org/10.1155/2018/3618463 |
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