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--- forum:data:2020:configuration_energies_in_ligand_field_calculations [2020/02/03 17:42] – Created from the form at forum:start Helene
+++ forum:data:2020:configuration_energies_in_ligand_field_calculations [2020/02/03 18:56] (current) – Maurits W. Haverkort
@@ Line 9: / Line 9: @@
 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).
+Firstly I don't understand what is the origin of the $U_{dd}$ in the second equation below (this is a comment section from the XAS L2,3 calculation with ligand field).
--- The L^10 d^n   configuration has an energy 0
+-- The $L^{10} d^n$   configuration has an energy 0
--- The L^9  d^n+1 configuration has an energy Delta
--- The L^8  d^n+2 configuration has an energy 2*Delta+Udd
-Secondly, in the final state of core photoemission calculations the energy of which electronic configuration is set to zero? Is it the p^5 d^n configuration or another? Why?
+-- The $L^9  d^{n+1}$ configuration has an energy $\Delta$
+-- The $L^8  d^{n+2}$ configuration has an energy $2*\Delta+U_{dd}$
+Secondly, in the final state of core photoemission calculations the energy of which electronic configuration is set to zero? Is it the $p^5 d^n$ configuration or another? Why?
 All the best,