Kunnus, K.; Josefsson, I.; Schreck, S.; Quevedo, W.; Miedema, P.; Techert, S.; de Groot, F.; Föhlisch, A.; Odelius, M.; Wernet, P.: Quantifying covalent interactions with resonant inelastic soft X-ray scattering: Case study of Ni2+ aqua complex. Chemical Physics Letters 669 (2017), p. 196-201
10.1016/j.cplett.2016.12.046
Open Accesn Version
Abstract:
We analyze the effects of covalent interactions in Ni 2p3d resonant inelastic X-ray scattering (RIXS) spectra from aqueous Ni2+ ions and find that the relative RIXS intensities of ligand-to-metal charge-transfer final states with respect to the ligand-field final states reflect the covalent mixing between Ni 3d and water orbitals. Specifically, the experimental intensity ratio at the Ni L3-edge allows to determine that the Ni 3d orbitals have on average 5.5% of water character. We propose that 2p3d RIXS at the Ni L3- edge can be utilized to quantify covalency in Ni complexes without the use of external references or simulations.