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- W2043998207 abstract "The photophysics of the perylene radical cation (Pe•+) was studied using the molecular mechanics-valence bond (MMVB) hybrid force field. Potential energy surfaces of the first three electronic states were investigated. Geometry optimizations of critical points—including conical intersections between the relevant electronic states—were performed using the MMVB analytical energy gradient for cations. No accessible planar conical intersection between the D0 and D1 states of Pe•+ was found; this is consistent with the experimentally observed D1 lifetimes and the observation of D1 emission from this cation in the condensed phase. Benchmark RASSCF and TD-DFT calculations support the reliability of the MMVB results." @default.
- W2043998207 created "2016-06-24" @default.
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- W2043998207 date "2010-01-27" @default.
- W2043998207 modified "2023-09-30" @default.
- W2043998207 title "Fluorescence of the perylene radical cation and an inaccessible D/D1 conical intersection: An MMVB, RASSCF, and TD-DFT computational study" @default.
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- W2043998207 doi "https://doi.org/10.1063/1.3278545" @default.
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