6.3 Hartree-Fock方程 Hartree-Fock方程 exchange operator: xo0-0ow.po Minimizing the energy by varying the spin orbitals leads to the Hartree-Fock equations: [+v*2o,fot,efd,=e@国 Fock operator: f=h+∑，-K)→ molecular orbital energies: e=Φ地)=H+J-K) >14 Chapter 6 HFHartree-Fock方程 14 Chapter 6 HF 6.3 Hartree-Fock方程 Φ (2)dτ Φ (1) r 1 K (1)Φ (1) Φ (2) i 2 j 12 j i j   =  exchange operator:   = = + − = Φ  − ∇ + Nj 1 i j j i *j Nj 1 i j 2 i i j 2i Φ (r)dτ (r) r - r' 1 Φ (r)dτ Φ (r')Φ (r') r - r' 1 v Φ (r) Φ (r') 21 i ε Minimizing the energy by varying the spin orbitals leads to the Hartree-Fock equations:  = = + − N j 1 i i j j f h (J K ) Fock operator:  = = = + − N j 1 i i i i i ij ij ε Φ f Φ H (J K ) molecular orbital energies: