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- W2041494763 abstract "Bonding of the Ni2+(aq) complex is investigated with an unprecedented combination of resonant inelastic X-ray scattering (RIXS) measurements and ab initio calculations at the Ni L absorption edge. The spectra directly reflect the relative energies of the ligand-field and charge-transfer valence-excited states. They give element-specific access with atomic resolution to the ground-state electronic structure of the complex and allow quantification of ligand-field strength and 3d–3d electron correlation interactions in the Ni2+(aq) complex. The experimentally determined ligand-field strength is 10Dq = 1.1 eV. This and the Racah parameters characterizing 3d–3d Coulomb interactions B = 0.13 eV and C = 0.42 eV as readily derived from the measured energies match very well with the results from UV–vis spectroscopy. Our results demonstrate how L-edge RIXS can be used to complement existing spectroscopic tools for the investigation of bonding in 3d transition-metal coordination compounds in solution. The ab initio RASPT2 calculation is successfully used to simulate the L-edge RIXS spectra." @default.
- W2041494763 created "2016-06-24" @default.
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- W2041494763 date "2013-12-12" @default.
- W2041494763 modified "2023-10-16" @default.
- W2041494763 title "From Ligand Fields to Molecular Orbitals: Probing the Local Valence Electronic Structure of Ni<sup>2+</sup> in Aqueous Solution with Resonant Inelastic X-ray Scattering" @default.
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- W2041494763 doi "https://doi.org/10.1021/jp4100813" @default.
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