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| Home > Publications database > From Ligand Fields to Molecular Orbitals: Probing the Local Valence Electronic Structure of $\mathrm{Ni^{2+}}$ in Aqueous Solution with Resonant Inelastic X-ray Scattering |
| Home > Publications database > From Ligand Fields to Molecular Orbitals: Probing the Local Valence Electronic Structure of $\mathrm{Ni^{2+}}$ in Aqueous Solution with Resonant Inelastic X-ray Scattering |
| Journal Article | PUBDB-2015-05098 |
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2013
Soc.
Washington, DC
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Please use a persistent id in citations: doi:10.1021/jp4100813
Abstract: Bonding of the Ni$^{2+}$(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 Ni$^{2+}$(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.
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