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- W2097617462 abstract "The semiempirical SCF–LCAO–MO method of Pariser–Parr–Pople is utilized in the study of the π-electronic structures of thiophene, furan, and pyrrole. The core Hamiltonian expansion contains a Uz ++ term, the potential due to the ionized hetero-atom contributing two electrons to the π-system. The γzz, one-center coulomb repulsion integral for the hetero-atom is evaluated from the experimental spectroscopic data only. With the resonance integral βcz c as the only variable parameter, the calculated π*–π electronic transitions are in a satisfactory agreement with the experimental data." @default.
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- W2097617462 date "1965-05-01" @default.
- W2097617462 modified "2023-09-25" @default.
- W2097617462 title "SEMIEMPIRICAL SCF–LCAO–MO TREATMENT OF THIOPHENE, FURAN, AND PYRROLE" @default.
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- W2097617462 doi "https://doi.org/10.1139/v65-208" @default.
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