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- W2673878081 endingPage "4296" @default.
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- W2673878081 abstract "This study compares two competing pathways of photoexcitations in gas-phase metal-organic complexes: first, a sequence of phonon-assisted electronic transitions leading to dissipation of the energy of photoexcitations and, second, a sequence of light-driven electronic transitions leading to photolysis. Phonon-assisted charge carrier dynamics is investigated by combination of the density matrix formalism and on-the-fly nonadiabatic couplings. Light-driven fragmentation is modeled by a time-dependent excited-state molecular-dynamics (TDESMD) algorithm based on Rabi theory and principles similar to the trajectory surface hopping approximation. Numerical results indicate that, under the medium intensity of the laser field, light-driven electronic transitions are more probable than phonon-assisted ones. The formation of multiple products is observed in TDESMD trajectories. Simulated mass spectra are extracted from TDESMD simulations and compared to experimental photoionization time-of-flight (PI-TOF) mass spectra. It is found that several features in the experimental mass spectra are reproduced by the simulations." @default.
- W2673878081 created "2017-06-30" @default.
- W2673878081 creator A5008230372 @default.
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- W2673878081 creator A5078567166 @default.
- W2673878081 creator A5086094342 @default.
- W2673878081 creator A5087903568 @default.
- W2673878081 date "2017-08-08" @default.
- W2673878081 modified "2023-09-24" @default.
- W2673878081 title "Photoinduced Charge Transfer versus Fragmentation Pathways in Lanthanum Cyclopentadienyl Complexes" @default.
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