Enhanced 5f-δ bonding in [U(C<sub>7</sub>H<sub>7</sub>)<sub>2</sub>]<sup>−</sup>: C K-edge XAS, magnetism, and <i>ab initio</i> calculations
Yusen Qiao, G. Ganguly, Corwin H. Booth, Jacob A. Branson, Alexander S. Ditter, Daniel J. Lussier, Liane M. Moreau, Dominic R. Russo, Dumitru‐Claudiu Sergentu, David K. Shuh, Taoxiang Sun, Jochen Autschbach, Stefan G. Minasian
Abstract
5f covalency in [U(C 7 H 7 ) 2 ] − was probed with carbon K-edge X-ray absorption spectroscopy (XAS) and electronic structure theory. The results are compared with earlier studies which show that the extent of δ-orbital mixing in [U(C 7 H 7 ) 2 ] 1− is larger than reported previously for U(C 8 H 8 ) 2 .
Topics & Concepts
X-ray absorption spectroscopyExcited stateElectronic structureAb initioAb initio quantum chemistry methodsAtomic physicsMagnetismAbsorption spectroscopyChemistryK-edgeCrystallographyPhysicsCondensed matter physicsComputational chemistryMoleculeQuantum mechanicsOrganic chemistryRadioactive element chemistry and processingAdvanced Chemical Physics StudiesChemical Thermodynamics and Molecular Structure