Abstract
A form of the semiempirical self-consistent-field LCAO-π-MO method in which allowance is made for bond length-bond order correlation is presented. The results of calculations of excited state energies calculated according to this method are compared with those calculated by several other methods. The comparison indicates that the method here described can successfully predict the spectra of various classes of conjugated hydrocarbons with a consistent set of parameters. It is shown that the success of the Huckel LCAO procedure in predicting the p-band transition energy is principally due to three factors: the relative unimportance of configuration interaction, the invariance of the SCF electron-interaction terms for various hydrocarbons, and the proportionality of the Huckel energy number to the corresponding term in the SCF theory.
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