Abstract
Semiempirical SCFMO calculations have been carried out on heterocyclic π-systems such as benzoxazole, benzotriazole, γ-pyrone, pyridonimine, pyridonemethide, benzothiazole and so on. A new modification of the Wolfsberg-Helmholz formula has been introduced in the evaluation of the core resonance integrals. The calculated transition energies are in good agreement with the experimental data.
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The calculation has been carried out on a HITAC 5020 computer at the computation centre of the University of Tokyo.
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Yoshida, Z.i., Kobayashi, T. Electronic spectra and structures of organic π-systems. Theoret. Chim. Acta 19, 377–380 (1970). https://doi.org/10.1007/BF00527699
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DOI: https://doi.org/10.1007/BF00527699