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互動性 Huckel 計算程式

互動性 Huckel 計算程式. Connectivity. Energy Levels & MOs. 計算的架構與數值方法的連結. C(4). C(2). C(3). C(1). butadiene. Eigen Vectors. Eigen Values. Ψ 4 = 0.37φ 1 – 0.60 φ 2 + 0.60 φ 3 – 0.37 φ 4. E 4 = -1.618. Ψ 3 = 0.60φ 1 – 0.37 φ 2 – 0.37 φ 3 + 0.60 φ 4. E 4 = -0.618. E 4 = 0.618.

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互動性 Huckel 計算程式

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  1. 互動性 Huckel 計算程式

  2. Connectivity Energy Levels & MOs 計算的架構與數值方法的連結 C(4) C(2) C(3) C(1) butadiene Eigen Vectors Eigen Values Ψ4 = 0.37φ1 – 0.60 φ2 + 0.60 φ3 – 0.37 φ4 E4 = -1.618 Ψ3 = 0.60φ1 – 0.37 φ2 – 0.37 φ3 + 0.60 φ4 E4 = -0.618 E4 = 0.618 Ψ2 = 0.60φ1 + 0.37 φ2 – 0.37 φ3 – 0.60 φ4 Ψ1 = 0.37φ1 + 0.60 φ2 + 0.60 φ3 + 0.37 φ4 E4 = 1.618

  3. Hi,j Ci,r Diagonalization, Jacobi method C(1) C(2) C(3) C(4) C(1) C(2) C(3) C(4) The secular determinant Huckel Hamiltonian

  4. C(2) C(3) C(4) C(1) π e- Resonance Integral Coulomb Integral Total Energy(π e-): , if x = 0.618 Charge: For atom r : Bond Order: For bond r-s :

  5. Huckel計算實作 ethylene butadiene cyclobutadiene benzene pyridine pyrrole

  6. Charge distribution and Bond Order pyridine LUMO Charge HOMO e- e- Charge of Cation Charge of Anion

  7. Resonance and Delocalization Energy benzene naphthalene anthracene phenanthrene

  8. HOMO-LUMO gap 與UV/vis吸收光譜 165 nm 217 nm 258 nm 290 nm Eg=-2.0β Eg=-1.2β Eg=-0.9β Eg=-0.7β

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