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- W3117601085 abstract "Fermi golden rule and second-order cumulant expansion of the time-dependent density matrix have been used to compute from first principles the rate of intersystem crossing in benzophenone, using minimum-energy geometries and normal modes of vibrations computed at the TDDFT/CAM-B3LYP level. Both approaches yield reliable values of the S1 decay rate, the latter being almost in quantitative agreement with the results of time-dependent spectroscopic measurements (0.154 ps–1 observed vs 0.25 ps–1 predicted). The Fermi golden rule slightly overestimates the decay rate of S1 state (kd = 0.45 ps–1) but provides better insights into the chemico-physical parameters, which govern the transition from a thermally equilibrated population of S1, showing that the indirect mechanism is much faster than the direct one because of the vanishingly small Franck–Condon weighted density of states at ΔE of transition." @default.
- W3117601085 created "2021-01-05" @default.
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- W3117601085 date "2020-12-28" @default.
- W3117601085 modified "2023-10-16" @default.
- W3117601085 title "Reliable Predictions of Benzophenone Singlet–Triplet Transition Rates: A Second-Order Cumulant Approach" @default.
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- W3117601085 doi "https://doi.org/10.1021/acs.jpca.0c07848" @default.
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