Relativistic Multiconfigurational<i>Ab Initio</i>Calculation of Uranyl 3d4f Resonant Inelastic X-ray Scattering
Robert Polly, Bianca Schacherl, Jörg Rothe, Tonya Vitova
Abstract
calculations facilitate an understanding of their complex structure in a clear and transparent way. With these calculations, we show that the multiconfigurational protocol, which is nowadays applied as a standard tool to study the X-ray spectra of transition metal complexes, can be extended to the calculation of RIXS maps of systems containing actinides.
Topics & Concepts
ChemistryAb initioResonant inelastic X-ray scatteringAtomic physicsAtomic orbitalElectronic structureAb initio quantum chemistry methodsScatteringUranylSpectral lineK-edgeEmission spectrumInelastic scatteringElectronPhysicsInelastic neutron scatteringComputational chemistryIonMoleculeQuantum mechanicsOrganic chemistryRadioactive element chemistry and processingX-ray Spectroscopy and Fluorescence AnalysisRare-earth and actinide compounds