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CoSpeciation_R1.pdf (1.3 MB)

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

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.


Deutsche Forschungsgemeinschaft


Email Address of Submitting Author


University of Rostock, Institute of Physics



ORCID For Submitting Author


Declaration of Conflict of Interest


Version Notes

Revised version with minor mistakes corrected and figures improved