Simulating X-ray spectroscopies and calculating core-excited states of molecules

• Verfasst von: Norman, Patrick [VerfasserIn]
• Verfasst von: Dreuw, Andreas [VerfasserIn]
• Titel: Simulating X-ray spectroscopies and calculating core-excited states of molecules
• Verf.angabe: Patrick Norman and Andreas Dreuw
• E-Jahr: 2018
• Jahr: June 12, 2018
• Umfang: 41 S.
• Illustrationen: Illustrationen, Diagramme
• Fussnoten: Gesehen am 06.02.2020
• Titel Quelle: Enthalten in: Chemical reviews
• Ort Quelle: Washington, DC : ACS Publ., 1924
• Jahr Quelle: 2018
• Band/Heft Quelle: 118(2018), 15, Seite 7208-7248
• ISSN Quelle: 1520-6890
• DOI: doi:10.1021/acs.chemrev.8b00156
• Datenträger: Online-Ressource
• Sprache: eng
• K10plus-PPN: 1689582731

Abstract

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)