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forum:data:2019:pp_hybridization [2019/12/03 12:41]
Riccardo Piombo
forum:data:2019:pp_hybridization [2019/12/03 23:24]
Maurits W. Haverkort
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 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: 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\\ +<​code>​ 
-Eb1u = Delta_pd - Tpp\\ +Ea1u = Delta_pd + Tpp 
-Eb2u = Ea1u\\ +Eb1u = Delta_pd - Tpp 
-Eeu = Delta_pd\\+Eb2u = Ea1u 
 +Eeu = Delta_pd 
 +</​code>​ 
  
 Schematically,​ at Tpd == 0, the energy diagram should be Schematically,​ at Tpd == 0, the energy diagram should be
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 ------- ​ Eb1 ------- ​ ------- ​ 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>​ </​WRAP>​
  
 ~~DISCUSSION|Answers~~ ~~DISCUSSION|Answers~~
  
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