pp hybridization

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====== pp hybridization ======
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asked by [[mailto:riccardo.piombo@gmail.com|Riccardo Piombo]] (2019/12/03 12:37)
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Dear all, 

I would like to simulate the energy diagram of a system formed by a Cu ion with 10 3d states surrounded by 4 planar Oxygens that hybridizing their 2p states give birth to a band of 5 Ligand-P states with the same symmetry of the 3d levels. 
It is clear to me how to insert the hybridization between d and P the states but how about the pp hybridization?

In particular I would like to simulate the case in which, when the P-d hybridization is zero, omitting the crystalline field on the d states then the pp hybridization separates the p states into four levels with energies:

Ea1u = Delta_pd + Tpp\\
Eb1u = Delta_pd - Tpp\\
Eb2u = Ea1u\\
Eeu = Delta_pd\\

Schematically, at Tpd == 0, the energy diagram should be

d states

-------  5 3d states ------- 

\\
\\
 
P states

------- Ea1u, Eb2u ------- 

-------  Eeu ------- 

-------  Eb1 ------- 



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