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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 | ||
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| I have two simple questions (hopefully) about ligand field calculations with Quanty. | 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 $U_{dd}$ |
| - | -- The L^10 d^n | + | -- 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 $\Delta$ |
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| + | -- The $L^8 d^{n+2}$ configuration has an energy $2*\Delta+U_{dd}$ | ||
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| + | 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, | All the best, | ||
