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forum:data:2019:pp_hybridization [2019/12/03 12:44]
Riccardo Piombo
forum:data:2019:pp_hybridization [2019/12/03 23:24] (current)
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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 I think that this is not right: I think that this is not right:
  
-Delta_pd = -2.75 \\ +<​code>​ 
-Tpp = -1.0\\+Delta_pd = -2.75  
 +Tpp = -1.0
  
-Ea1u = Delta_pd + Tpp\\ +Ea1u = Delta_pd + Tpp 
-Eb1u = Delta_pd - Tpp\\ +Eb1u = Delta_pd - Tpp 
-Eb2u = Ea1u\\ +Eb2u = Ea1u 
-Eeu = Delta_pd\\+Eeu = Delta_pd
  
-Akm_pp = PotentialExpandedOnClm("​Oh",​1,​{Ea1u,​Eb1u,​Eb2u,​Eeu})\\ +Akm_pp = PotentialExpandedOnClm("​Oh",​1,​{Ea1u,​Eb1u,​Eb2u,​Eeu}) 
-hybrid_pp = NewOperator("​CF",​ NF, IndexUp_Ld, IndexDn_Ld, Akm_pp)\\+hybrid_pp = NewOperator("​CF",​ NF, IndexUp_Ld, IndexDn_Ld, Akm_pp)
 hybrid_pp.Name = "p-p hybridization"​ hybrid_pp.Name = "p-p hybridization"​
 +</​code>​
  
 Thanks in advance to all Thanks in advance to all
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