E a+B 26* 1+S E2= Q-B H1s H1s 1-S 16 1 V2(1+Sb) (Ψ。+Ψ6) 1 V2(1-Sb) (Ψ。-Ψ6) Can we deduce the c and cp from the molecular symmetry? Overlap Sab= Wa widr integral coulombi H=∫g,iwd c integral =-1v2-11+1 2 ra R _1-1+2w.dr w,ar+0d-可v J≈5.5%EH Haa=EH+J≈En=aS E + + = 1 1 α β S E − − = 1 2 α β ( ) 2(1 ) 1 ( ) 2(1 ) 1 a b ab b a b ab a S S φ ψ ψ φ ψ ψ − − = + + = + + - Can we deduce the ca and cb from the molecular symmetry? Overlap integral α ψ ψ τ ψ ψ τ ψ ψ τ ψ ψ τ ψ ψ τ ψ ψ τ ψ ψ τ ∴ = + ≈ = ≈ = + − = + = − ∇ − + − = − ∇ − − + = − ∇ − − + = = ∫ ∫ ∫ ∫ ∫ ∫ ∫ aa H a H a H b H a a b a a a a a a a a b aa a a b aa a a ab a b H E J E J E d E J R r E d r d R d r d r r R H r r R H H H d S d 5.5% 1 1 1 1 ) 1 2 1 ( ) 1 1 1 2 1 ( 1 1 1 2 1 ˆ ˆ * * 2 * * * 2 2 * * coulombi c integral