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Configuration energies in ligand field calculations

asked by Helene (2020/02/03 17:42)

Dear developers,

I have two simple questions (hopefully) about ligand field calculations with Quanty.

Firstly I don't understand what is the origin of the Udd in the second equation below (this is a comment section from the XAS L2,3 calculation with ligand field).

-- The L10dn configuration has an energy 0

-- The L9dn+1 configuration has an energy Δ

-- The L8dn+2 configuration has an energy 2Δ+Udd

Secondly, in the final state of core photoemission calculations the energy of which electronic configuration is set to zero? Is it the p5dn configuration or another? Why?

All the best, Hélène