This Friday we will start again with the serie on advanced topics discussed by SCM experts. We will start again with a video by Erik, who will discuss core excitations, spin-orbit coupling, TDDFT and the...
The Cl K-edge XAS of Americium(III) Hexachloride were simulated and analyzed based on spin-orbit DFT transition dipole moment method. Direct evidence of 5f and 3p orbital mixing in Am–Cl bond was observed. Combining experimental Cl K-edge XAS and theoretical simulation, the comparison between AmCl63-...
X-ray spectroscopy has become a commonly used tool to probe to structure of transition metal complexes, allowing for element-specific measurements. Conventional X-ray absorption spectroscopy (XAS) masurement transmission like UV-Vis, however this methodology is subject to...
With the DFT transition state approximation (DFT-TS) researchers from Trieste have calculated the fine structure near the K absorption edge of C and N atoms in free (H2), Cu, and Ni phthalocyanines (Pc). When core...
L2,3-edges X-ray absorption near edge structure (XANES) spectra – transitions from 2p to εs and εd levels – contain important information about the electronic structure of transition metals in materials and molecules. To correctly interpret...