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

21 January 2020, Version 2
This content is a preprint and has not undergone peer review at the time of posting.


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.


x-ray spectroscopy
spin-orbit coupling


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