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CoSpeciation_R1.pdf (1.3 MB)

Solvation and Speciation of Cobalt(II). A Theoretical X-Ray Absorption and RIXS Study

preprint
revised on 17.01.2020, 14:11 and posted on 21.01.2020, 06:48 by Basmah H. Allehyani, Walid I. Hassan, Saadullah Aziz, Rifaat H. Hilal, Oliver Kühn, Sergey I. Bokarev

The X-ray spectroscopic signatures of solvated Co2+ ions mimicking the aqueous solution of CoCl2 are investigated accounting for multiconfigurational as well as spin-orbit coupling effects. To this end the RASSCF/RASSI methodology with second order corrections due to dynamical correlation (RASPT2) is employed. Emphasis is put on the identification of spectral signatures of different species in octahedral, [Co(H2O)6-xClx](2-x)+, and tetrahedral, [Co(H2O)4-xClx](2-x)+,coordination. X-ray absorption spectra show distinct differences in the L3 band only. Here, the best agreement is obtained for the hexa-aqua complex [Co(H2O)6]2+. For better identification it is proposed to use RIXS spectroscopy, which shows pronounced species-dependent inelastic features.


Funding

Deutsche Forschungsgemeinschaft

History

Email Address of Submitting Author

oliver.kuehn@uni-rostock.de

Institution

University of Rostock, Institute of Physics

Country

Germany

ORCID For Submitting Author

0000-0002-5132-2961

Declaration of Conflict of Interest

none

Version Notes

Revised version with minor mistakes corrected and figures improved

Exports