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- W2949891567 abstract "The properties of the two lowest excited singlet states of anthracene, S I ( 'BI J and S2(IB2J, and the first triplet state, T I (3B~u) , were calculated at the CIS/3-21G level of theory. The main structural changes are described, and the calculated vibrational levels are compared with available experimental data. The assignment of the two-photon observed transition at about 28 000 cm-' to the SZ state is confirmed, as well as some recent argon matrix vibronic bands (Wolf, J.; Hohlneicher, G. Chem. Phys. 1994, 181, 185). The calculation suggests some changes in the vibrational assignment, and correlation with the ground state vibrational modes shows that one b2u mode undergoes a large frequency increase upon electronic excitation to S 2 . This change is similar to that observed for Kekulk-type modes of benzene, naphthalene, and their derivatives. It is compatible with the notion that the n electrons of these molecules tend to distort the molecule to a KekulC structure." @default.
- W2949891567 created "2019-06-27" @default.
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- W2949891567 date "2010-08-12" @default.
- W2949891567 modified "2023-10-18" @default.
- W2949891567 title "ChemInform Abstract: Electronic Spectrum of Anthracene: An ab initio Molecular Orbital Calculation Combined with a Valence Bond Interpretation." @default.
- W2949891567 cites W1994744392 @default.
- W2949891567 doi "https://doi.org/10.1002/chin.199610074" @default.
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