Application of the Transfer Matrix Method to the Huckel Molecular Orbital Analysis of Complex Conjugated Molecules

概要

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The transfer matrix method is applied to the Huckel molecular orbital theory of the π-electron system of conjugated molecules. The procedure to obtain the analytical expression of the eigenvalue equation is represented for the π-orbital energies of the molecules which contain topological structures such as the side chain, the branched terminal, the ring terminal and the bubble branch. Such topological structures are reduced into effective π-centers and bonds with renormalized Coulomb and resonance integrals, respectively. Then eigen-value equations of the systems with a complex topological structure are formally brought into the same form as that for the simple chain or ring system. As an illustration of the method the eigenvalue equation is derived for the bond-alternated heterocyclic system with heterologous terminals. By applying the reduction procedure, the eigenvalue equations are derived for the bond-alternated polyenes with repeated side chains and terminal groups, poly-phenyls and linear polyacenes.
理論物理学刊行会の論文
1972-09-25