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  From ligand fields to molecular orbitals: Probing the local valence electronic structure of Ni2+ in aqueous solution with resonant inelastic X-ray scattering.

Kunnus, K., Josefsson, I., Schreck, S., Quevedo, W., Miedema, P. S., Techert, S., et al. (2013). From ligand fields to molecular orbitals: Probing the local valence electronic structure of Ni2+ in aqueous solution with resonant inelastic X-ray scattering. Journal of Physical Chemistry B, 117(51), 16512-16521. doi:10.1021/jp4100813.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0015-368C-2 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-0028-9281-2
Genre: Journal Article

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 Creators:
Kunnus, K., Author
Josefsson, I., Author
Schreck, S., Author
Quevedo, W., Author
Miedema, P. S., Author
Techert, S.1, Author              
de Groot, F. M. F., Author
Odelius, M., Author
Wernet, P., Author
Föhlisch, A., Author
Affiliations:
1Research Group of Structural Dynamics of (Bio)Chemical Systems, MPI for biophysical chemistry, Max Planck Society, ou_578564              

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 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.

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Language(s): eng - English
 Dates: 2013-12-042013-12-26
 Publication Status: Published in print
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 Rev. Method: Peer
 Identifiers: DOI: 10.1021/jp4100813
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Title: Journal of Physical Chemistry B
Source Genre: Journal
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Pages: - Volume / Issue: 117 (51) Sequence Number: - Start / End Page: 16512 - 16521 Identifier: -