TY  - JOUR
A1  - Kunnus, Kristjan
A1  - Josefsson, I.
A1  - Schreck, Simon Frederik
A1  - Quevedo, W.
A1  - Miedema, P. S.
A1  - Techert, S.
A1  - de Groot, F. M. F.
A1  - Föhlisch, Alexander
A1  - Odelius, M.
A1  - Wernet, Ph.
T1  - Quantifying covalent interactions with resonant inelastic soft X-ray scattering
BT  - case study of Ni2+ aqua complex
JF  - Chemical physics letters
N2  - 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 L-3-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 L-3-edge can be utilized to quantify covalency in Ni complexes without the use of external references or simulations.
KW  - Transition-metal ion
KW  - Aqueous solution
KW  - Covalent interaction
KW  - Resonant inelastic X-ray scattering
KW  - Ligand-field state
KW  - Charge-transfer state
Y1  - 2016
U6  - https://doi.org/10.1016/j.cplett.2016.12.046
SN  - 0009-2614
SN  - 1873-4448
VL  - 669
SP  - 196
EP  - 201
PB  - Elsevier
CY  - Amsterdam
ER  -