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- W2138794687 abstract "The electronic absorption spectra of the benzaldehyde, styrene, benzonitrile, nitrobenzene and benzosemiquinone radical anions are interpreted by all-valence semiempirical quantum-chemical methods using the Roothaan (R) and Longuet-Higgins—Pople (LHP) SCF versions of the CNDO and INDO approximations. The LIIP method is modified according to an approach suggested by Germer with the purpose of incorporating the solvent effect directly into the Fock operator. Comparison of the semiempirical methods employed for the considered systems shows that all the given methods are approximately at the same level although from a quantitative point of view the CNDO-R method is somewhat preferred. Incorporation of the solvent effect into the CNDO-LHP method represents an improvement similar to the one obtained in the π-method (see part II)." @default.
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- W2138794687 date "1977-04-01" @default.
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- W2138794687 title "Quantum-chemical study of radical ions and molecules incorporating solvent effect." @default.
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- W2138794687 doi "https://doi.org/10.1016/0301-0104(77)85177-x" @default.
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