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- W2014775468 abstract "This paper presents a quasi-classical molecular dynamics study of symmetry effects on the dynamics of intramolecular electron transfer and hole transfer in a series of rigid organic donor−acceptor radical ions derived from 3 − 8, in which pairs of identical chromophores (double bonds, cyclopentadiene groups, or fulvene units) are attached to opposite ends of either an adamantane bridge or a bishomocubane bridge. The charge-shift process taking place by the most symmetrical transition structure in the mono-radical ions of these species may be either formally symmetry-allowed or symmetry-forbidden, depending on the sign of the migrating charge, the nature of the chromophore pair, and the identity of the connecting bridge. The degree to which symmetry breaking molecular vibrations affect the dynamics of charge-shift in these systems was explored using a recently developed Landau−Zener trajectory surface hopping (LZ-TSH) model. Reaction trajectories, which may hop between the ground state and the first excite..." @default.
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- W2014775468 date "2002-04-17" @default.
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- W2014775468 title "Symmetry-Forbidden vs Symmetry-Allowed Electron and Hole Transfer in Medium Sized Intramolecular Organic Donor−Acceptor Radical Ions. A Trajectory Surface Hopping Study" @default.
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- W2014775468 doi "https://doi.org/10.1021/jp0255839" @default.
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