X-ray absorption spectra of f-element complexes: insight from relativistic multiconfigurational wavefunction theory
Dumitru‐Claudiu Sergentu, Jochen Autschbach
Abstract
a core-excited state (ES), multiplet effects, and spin-orbit-coupling. With the GS and ES wavefunctions available, including spin-orbit effects, an arsenal of chemical bonding tools that are popular among chemists can be applied to rationalize the observed intensities in terms of covalent bonding.
Topics & Concepts
XANESWave functionChemistryExcited stateRelativistic quantum chemistryMultipletAb initioAtomic physicsGround stateSpin–orbit interactionActinideLanthanideAbsorption spectroscopySpectral lineConfiguration interactionComputational chemistryPhysicsInorganic chemistryIonCondensed matter physicsQuantum mechanicsOrganic chemistryRadioactive element chemistry and processingLanthanide and Transition Metal ComplexesX-ray Spectroscopy and Fluorescence Analysis