Application of multi-edge HERFD-XAS to assess the uranium valence electronic structure in potassium uranate (KUO3)

The uranium valence electronic structure in the prototypical undistorted perovskite KUO3 is reported on the basis of a comprehensive experimental study using multi-edge HERFD-XAS and relativistic quantum chemistry calculations based on density functional theory. Very good agreement is obtained between theory and experiments, including the confirmation of previously reported Laporte forbidden f–f transitions and X-ray photoelectron spectroscopic measurements. Many spectral features are clearly identified in the probed U-f, U-p and U-d states and the contribution of the O-p states in those features could be assessed. The octahedral crystal field strength, 10Dq, was found to be 6.6 (1.5) eV and 6.9 (4) eV from experiment and calculations, respectively. Calculated electron binding energies down to U-4f states are also reported.

Experimental Measurement and Prediction of Ionic Liquid Ionisation Energies

Ionic liquid (IL) valence electronic structure provides key descriptors for understanding and predicting IL properties. The ionisation energies of 60 ILs are measured and the most readily ionised valence state...

A systematic study of the valence electronic structure of cyclo(Gly-Phe), cyclo(Trp-Tyr) and cyclo(Trp-Trp) dipeptides in gas phase

The electronic energy levels of cyclo(Glycine-Phenylalanine), cyclo(Tryptophan-Tyrosine) and cyclo(Tryptophan-Tryptophan) cyclic Glycine-Phenylalanine, Tryptophan-Tyrosine and Tryptophan-Tryptophan dipeptides are investigated with a joint experimental and theoretical ap- proach. Experimentally, valence photoelectron spectra in...

Simulations of valence excited states in coordination complexes reached through hard X-ray scattering

Theoretical guide to the valence electronic structure information that can be extracted from hard X-ray scattering experiments.