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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 Both sides previous revision Previous revision 2019/12/03 23:24 Maurits W. Haverkort 2019/12/03 12:44 Riccardo Piombo 2019/12/03 12:41 Riccardo Piombo 2019/12/03 12:37 Riccardo Piombo Created from the form at forum:start Next revision Previous revision 2019/12/03 23:24 Maurits W. Haverkort 2019/12/03 12:44 Riccardo Piombo 2019/12/03 12:41 Riccardo Piombo 2019/12/03 12:37 Riccardo Piombo Created from the form at forum:start Line 12: Line 12: 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 + ​ Schematically,​ at Tpd == 0, the energy diagram should be Schematically,​ at Tpd == 0, the energy diagram should be Line 34: Line 37: ------- ​ 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"​ + ​ + Thanks in advance to all ​ ~~DISCUSSION|Answers~~ ~~DISCUSSION|Answers~~