====== pp hybridization ======
;;#
asked by [[mailto:riccardo.piombo@gmail.com|Riccardo Piombo]] (2019/12/03 12:37)
;;#
== ==
<WRAP center box 100%>
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:

<code>
Ea1u = Delta_pd + Tpp
Eb1u = Delta_pd - Tpp
Eb2u = Ea1u
Eeu = Delta_pd
</code>


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

d states

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

\\
\\
 
P states

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

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

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

\\
\\
\\
I think that this is not right:

<code>
Delta_pd = -2.75 
Tpp = -1.0

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

Akm_pp = PotentialExpandedOnClm("Oh",1,{Ea1u,Eb1u,Eb2u,Eeu})
hybrid_pp = NewOperator("CF", NF, IndexUp_Ld, IndexDn_Ld, Akm_pp)
hybrid_pp.Name = "p-p hybridization"
</code>

Thanks in advance to all
</WRAP>

~~DISCUSSION|Answers~~