Suppression of Charge Recombination by Auxiliary Atoms in Photoinduced Charge Separation Dynamics with Mn Oxides: A Theoretical Study
Abstract
:1. Introduction
2. Dynamics of Charge Separation
2.1. Molecular Systems
2.2. Global Features of the Potential Energy Surfaces and Excited State Dynamics
2.3. Computational Background
2.3.1. Theory of Nonadiabatic Electron Wave-Packet Dynamics
2.3.2. Computational Details
2.3.3. Basic Molecular Orbitals
2.4. Coupled Proton and Electron Wave-Packet Dynamics (CPEWT) in Excited States
2.4.1. Running Nonadiabatic Electron Wave-Packet Dynamics
2.4.2. Real-Time Tracking of the Dynamics
3. Charge Recombination
3.1. Mechanism of Charge Recombination
3.2. Suppression of the Charge Recombination
3.3. Competence of Suppressing the Charge Recombination
4. Concluding Remarks
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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X | Population (%·Time) |
---|---|
OH | 22.07 |
Be(OH) | 5.62 |
Mg(OH) | 2.44 |
Ca(OH) | 0.59 |
Sr(OH) | 0.73 |
Al(OH) | 2.26 |
Zn(OH) | 0.83 |
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Ohnishi, Y.; Yamamoto, K.; Takatsuka, K. Suppression of Charge Recombination by Auxiliary Atoms in Photoinduced Charge Separation Dynamics with Mn Oxides: A Theoretical Study. Molecules 2022, 27, 755. https://doi.org/10.3390/molecules27030755
Ohnishi Y, Yamamoto K, Takatsuka K. Suppression of Charge Recombination by Auxiliary Atoms in Photoinduced Charge Separation Dynamics with Mn Oxides: A Theoretical Study. Molecules. 2022; 27(3):755. https://doi.org/10.3390/molecules27030755
Chicago/Turabian StyleOhnishi, Yu, Kentaro Yamamoto, and Kazuo Takatsuka. 2022. "Suppression of Charge Recombination by Auxiliary Atoms in Photoinduced Charge Separation Dynamics with Mn Oxides: A Theoretical Study" Molecules 27, no. 3: 755. https://doi.org/10.3390/molecules27030755