StructForm

StructForm - Molecular Structure Formulas El,s,j = 1/2 hcA...

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Molecular Structure Formulas E l,s,j = 1 / 2 hcA { j(j+1) – l(l+1) – s(s+1) } g s ( α ,r) = 2 α π 3 / 4 e - α r 2 g x ( α ,r) = 128 α 5 π 3 1 / 4 xe - α r 2 φ µ = i=1 n d µ i g i ( α ,r) Ψ a = 1 / 2 Ψ 1s (1) α(1) Ψ 1s (1) β(1) Ψ 1s (2) α(2) Ψ 1s (2) β(2) h 2 2m 2 Ψ + e 2 4 πε o 1 r A 1 r B + 1 r AB Ψ = Ε Ψ c A (H AA -ES AA )+c B (H AB -ES AB )=0 E + = H AA +H AB 1+S c A (H AB -ES AB )+c B (H BB -ES BB )=0 E = H AA -H AB 1-S Ψ + = 1 2+2 S ( Ψ A + Ψ B ) Ψ = 1 2–2 S ( Ψ A Ψ B ) E + =H AA - (H AB -H AA S) 2 H BB -H AA E - =H BB + (H AB -H BB S) 2 H BB -H AA D o =D e -1/2h ν o V= 1/2 k o (r-r o ) 2 k o = 2 V r 2 Ψ 1 = 1 2 (s+p)
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