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  Quantifying covalent interactions with resonant inelastic soft X-ray scattering: Case study of Ni2+ aqua complex.

Kunnus, K., Josefsson, I., Schreck, S., Quevedo, W., Miedema, P., Techert, S., et al. (2017). Quantifying covalent interactions with resonant inelastic soft X-ray scattering: Case study of Ni2+ aqua complex. Chemical Physics Letters, 669, 196-201. doi:10.1016/j.cplett.2016.12.046.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002C-3D96-B Version Permalink: http://hdl.handle.net/21.11116/0000-0002-B3A4-A
Genre: Journal Article

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

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Free keywords: Transition-metal ion; Aqueous solution; Covalent interaction; Resonant inelastic X-ray scattering; Ligand-field state; Charge-transfer state
 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.

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Language(s): eng - English
 Dates: 2016-12-232017-02
 Publication Status: Published in print
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 Rev. Method: Peer
 Identifiers: DOI: 10.1016/j.cplett.2016.12.046
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Title: Chemical Physics Letters
Source Genre: Journal
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Pages: - Volume / Issue: 669 Sequence Number: - Start / End Page: 196 - 201 Identifier: -