Simulating X-ray spectroscopies and calculating core-excited states of molecules
During the past decade, the research field of computational X-ray spectroscopy has witnessed an advancement triggered by the development of advanced synchrotron light sources and X-ray free electron lasers that in turn has enabled new sophisticated experiments with needs for supporting theoretical i...
Gespeichert in:
| Hauptverfasser: | , |
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| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
June 12, 2018
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| In: |
Chemical reviews
Year: 2018, Jahrgang: 118, Heft: 15, Pages: 7208-7248 |
| ISSN: | 1520-6890 |
| DOI: | 10.1021/acs.chemrev.8b00156 |
| Online-Zugang: | Verlag, Volltext: https://doi.org/10.1021/acs.chemrev.8b00156
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| Verfasserangaben: | Patrick Norman and Andreas Dreuw |
MARC
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| 520 | |a During the past decade, the research field of computational X-ray spectroscopy has witnessed an advancement triggered by the development of advanced synchrotron light sources and X-ray free electron lasers that in turn has enabled new sophisticated experiments with needs for supporting theoretical investigations. Following a discussion about fundamental conceptual aspects of the physical nature of core excitations and the concomitant requirements on theoretical methods, an overview is given of the major developments made in electronic-structure theory for the purpose of simulating advanced X-ray spectroscopies, covering methods based on density-functional theory as well as wave function theory. The capabilities of these theoretical approaches are illustrated by an overview of simulations of selected linear and nonlinear X-ray spectroscopies, including X-ray absorption spectroscopy (XAS), X-ray natural circular dichroism (XNCD), X-ray emission spectroscopy (XES), resonant inelastic X-ray scattering (RIXS), and X-ray two-photon absorption (XTPA) | ||
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