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- W1617849483 abstract "E⊗(b1g+b2g) Jahn‐Teller coupling in the lowest excited 1E states of porphyrazine (Pz) and phthalocyanine (Pc) is investigated by density functional calculations. The nuclear displacements are mostly confined to the inner ring system and lead to the same form for the nuclear relaxation for both compounds. However, Jahn‐Teller coupling is more important in the smaller Pz macrocycle. Relaxations along totally‐symmetric coordinates posses a similar importance for Pc and Pz. The benzene rings of Pc are involved in the totally‐symmetric relaxation. A larger relative contribution of totally‐symmetric modes is expected for the vibrational satellites in the emission of Pc as compared to Pz." @default.
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- W1617849483 date "1996-01-01" @default.
- W1617849483 modified "2023-09-26" @default.
- W1617849483 title "Density functional calculations on the Jahn-Teller relaxation in the lowest excited 1E states of phthalocyanines and porphyrazines" @default.
- W1617849483 cites W291176981 @default.
- W1617849483 doi "https://doi.org/10.1063/1.50196" @default.
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