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• W2051325852 abstract "Spin–orbit coupling (SOC) of the ground and ππ∗, σπ∗, πσ∗, σσ∗ singlet and triplet excited states of naphthalene, anthracene, tetracene and pentacene are investigated in the all-valence-electron CNDO/S approximations. The SOC matrix elements are calculated including one- and two-electron contributions to the single- and multi-center integrals. It is shown that the two-electron contributions cannot be neglected in the ππ∗ excitations. The rate constants of radiative decay of fluorescent and phosphorescent states are computed using several excited state models. The lifetime and polarization of the excited state phosphorescence are found to be strongly dependent on the number of considered intermediate singlet and triplet levels. Quantum yields of fluorescence and radiative lifetimes of phosphorescent states are estimated. It is shown that for all molecules under study phosphorescence is polarized primarily perpendicular to the molecular plane." @default.
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• W2051325852 date "2002-05-01" @default.
• W2051325852 modified "2023-10-09" @default.
• W2051325852 title "Spin–orbit coupling and luminescence characteristics of conjugated organic molecules. I. Polyacenes" @default.
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• W2051325852 doi "https://doi.org/10.1016/s0166-1280(02)00035-0" @default.
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