# Differences

This shows you the differences between two versions of the page.

 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 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 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 39: Line 42: 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"​ + ​ Thanks in advance to all Thanks in advance to all