Bounding [AnO<sub>2</sub>]<sup>2+</sup>(An = U, Np) covalency by simulated O K-edge and An M-edge X-ray absorption near-edge spectroscopy
Kurtis Stanistreet-Welsh, Andrew Kerridge
Abstract
-edge core-excited states produce bonding orbital compositions significantly more representative of those in the ground state. Quantum Theory of Atoms in Molecules analysis is employed to explain the discrepancy between K- and M-edge data and demonstrates that the location of the core-hole impacts the pattern of electron localisation in core-excited states. An apparent contradiction to this behaviour in neptunyl is rationalised in terms interelectronic repulsion between the unpaired 5f electron and the excited core-electron.
Topics & Concepts
XANESUranylX-ray absorption spectroscopyEnhanced Data Rates for GSM EvolutionChemistryK-edgeActinideExcited stateAtomic physicsSpectroscopyX-ray spectroscopyCrystallographyGround stateAbsorption spectroscopyElectronic structureAbsorption (acoustics)Analytical Chemistry (journal)Computational chemistryPhysicsInorganic chemistryOpticsIonChromatographyTelecommunicationsQuantum mechanicsComputer scienceOrganic chemistryRadioactive element chemistry and processingNuclear Materials and PropertiesAdvanced Chemical Physics Studies