Core and valence excitations in resonant X-ray spectroscopy using restricted excitation window time-dependent density functional theory

• Published in: The Journal of chemical physics Vol. 137; no. 19; p. 194306
• Main Authors: Zhang, Yu, Biggs, Jason D., Healion, Daniel, Govind, Niranjan, Mukamel, Shaul
• Format: Journal Article
• Language: English
• Published: United States American Institute of Physics 21.11.2012
• Subjects: Algorithms; Atoms, Molecules, and Clusters; Computer Simulation; Correlation; Cysteine; Cysteine - chemistry; Density functional theory; Excitation spectra; Inelastic scattering; Models, Chemical; Models, Molecular; Photoelectron Spectroscopy - methods; Spectroscopy; X-rays
• ISSN: 0021-9606; 1089-7690; 1520-9032; 1089-7690
• DOI: 10.1063/1.4766356

We report simulations of X-ray absorption near edge structure (XANES), resonant inelastic X-ray scattering (RIXS) and 1D stimulated X-ray Raman spectroscopy (SXRS) signals of cysteine at the oxygen, nitrogen, and sulfur K and \documentclass[12pt]{minimal}\begin{document}$\textrm {L}_{2,3}$\end{document}L2,3 edges. Comparison of the simulated XANES signals with experiment shows that the restricted window time-dependent density functional theory is more accurate and computationally less expensive than the static exchange method. Simulated RIXS and 1D SXRS signals give some insights into the correlation of different excitations in the molecule.