2019 Fiscal Year Final Research Report
Nonadiabatic Electron Dynamics in Chemistry of Charge Separation, Proton Transfer, Electron Transmission, and Huge Electronic-State Fluctuation
| Project/Area Number |
15H05752
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| Research Category |
Grant-in-Aid for Scientific Research (S)
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| Allocation Type | Single-year Grants |
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| Research Field |
Physical chemistry
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| Research Institution | Kyoto University (2016-2019)
The University of Tokyo (2015) |
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Principal Investigator |
Takatsuka Kazuo 京都大学, 福井謙一記念研究センター, 研究員 (70154797)
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| Co-Investigator(Kenkyū-buntansha) |
高橋 聡 東京大学, 大学院総合文化研究科, 助教 (20456180)
山下 雄史 東京大学, 先端科学技術研究センター, 特任准教授 (50615622)
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| Project Period (FY) |
2015-05-29 – 2020-03-31
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| Keywords | 電子動力学 / 非断熱化学動力学 / 電子移動 / プロトン移動 / 時間領域量子化学 |
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| Outline of Final Research Achievements |
We have established basic theories to develop the beyond-Born-Oppenheimer chemistry and apply to explore novel chemical phenomena. The main results we have successfully studied include: 1) Mechanism of charge-separation dynamics and catalytic cycle of water splitting in Photo System II by Mn4CaO5 cluster in plants: We have also found what we call collision induced charge separation.2) Chemistry without potential energy surfaces: The dynamics in dense manifolds of quasi-degenerate electronic states has been scrutinized, in which the notion of neither adiabatic potential states nor potential energy surface lose their senses. A characteristic chemical bonding has been found in boron clusters, which we call the dynamical chemical bonds, based on what we call hyper-resonance.
3) Symmetry breaking in multi-dimensional nonadiabatic chemical dynamics: We have found a novel nonadiabatic interaction, which can distinguish right and left in molecular mirror symmetry.
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| Free Research Field |
化学動力学理論、非断熱電子動力学、励起状態化学動力学
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| Academic Significance and Societal Importance of the Research Achievements |
本研究は、個別の社会的な問題を特定して解決を図るというよりは、化学・物質科学の新しい研究領域を開拓し、方法論を研ぎ澄まし、未知の概念・法則等を打ち建てようとするものである。しかし、化学や物質科学が、人類社会における物質的基盤をなし、生物学や薬学にまで広がる福利・厚生に基本的な役割を果たすことから、新しい化学領域を拓き、ひいては新しい物質の開発・発見につながることを通して、将来的に社会的貢献を為すものと考える。
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