Mixed Quantum Classical Simulations of Charge-Transfer Dynamics in a Model Light-Harvesting Complex. I. Charge-Transfer Dynamics

التفاصيل البيبلوغرافية
العنوان: Mixed Quantum Classical Simulations of Charge-Transfer Dynamics in a Model Light-Harvesting Complex. I. Charge-Transfer Dynamics
المؤلفون: Eric R. Bittner, Kush Patel
المصدر: The journal of physical chemistry. B. 124(11)
سنة النشر: 2020
مصطلحات موضوعية: Physics, Porphyrins, Absorption spectroscopy, Charge (physics), Electrons, Electron, Molecular Dynamics Simulation, Acceptor, Carotenoids, Surfaces, Coatings and Films, Molecular dynamics, Chemical physics, Picosecond, Materials Chemistry, Fullerenes, Physics::Chemical Physics, Physical and Theoretical Chemistry, Quantum, Excitation
الوصف: We develop here a mixed quantum mechanical/molecular dynamics model to investigate charge-transfer dynamics in a set of large organic donor-bridge-acceptor triad molecules. Specifically, we are interested in the differences in electron and nuclear behavior relating to small changes in the molecular makeup of carotenoid-porphyrin-fullerene triads. Our model approximates excitation energies on the order of 1.9 eV which agree with absorption spectra for these triads and isolated porphyrins. Using electron population analysis, we monitor charge migration to the acceptor in time. Approximations of the charge transfer rates reveal ultrafast (picosecond scale) electron dynamics consistent with experimental literature.
تدمد: 1520-5207
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::88897fe0a0bff7bd84083205d5699c75
https://pubmed.ncbi.nlm.nih.gov/32118437
Rights: CLOSED
رقم الانضمام: edsair.doi.dedup.....88897fe0a0bff7bd84083205d5699c75
قاعدة البيانات: OpenAIRE