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- W2950765893 abstract "The SAC (symmetry‐adapted cluster) and SAC‐CI theories are applied to the calculations of the valence excitations and the ionizations of pyridine. The active space consists of 85 MOs (35π and 50 σ MOs). For the valence π→π* and n→π* excited states, S1(1 1B2), S2(1 1A1), S3(2 1B2), Sn(1 1B1), T1(1 3A1), and Tn(1 3B1), the calculated excitation energies are higher than the experimental values by within ∼0.7 eV. Although the S4(2 1A1) state is experimentally considered not to be split from S3, the present calculation predicted it to be higher than S3 by 0.31 eV. The average discrepancy from the experimental data is 0.55 eV without including S4. The transition energies and some other properties are predicted for the valence π→π* excited states, T2(1 3B2), T3(2 3A1), T4(2 3B2) and for the n→π* excited states, S’n(1 1A2) and Tn(1 3A2), for which the experimental values are unavailable so far. The following two observations seem to be interesting. (i) The valence π→π* excited states of pyridine are understood fr..." @default.
- W2950765893 created "2019-06-27" @default.
- W2950765893 creator A5066335790 @default.
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- W2950765893 date "1988-08-16" @default.
- W2950765893 modified "2023-09-26" @default.
- W2950765893 title "ChemInform Abstract: Cluster Expansion of the Wave Function. Valence Excitations and Ionizations of Pyridine." @default.
- W2950765893 cites W1963634349 @default.
- W2950765893 doi "https://doi.org/10.1002/chin.198833050" @default.
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