2015 Fiscal Year Final Research Report
Exploration of novel chemical reactions in highly quasi-degenerate electronic excited states involved with non-adiabatic electron dynamics; Boron clusters
| Project/Area Number |
25810001
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Multi-year Fund |
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| Research Field |
Physical chemistry
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| Research Institution | The University of Tokyo |
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Principal Investigator |
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| Project Period (FY) |
2013-04-01 – 2016-03-31
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| Keywords | 非断熱電子動力学 / ホウ素クラスター / 高擬縮重励起状態 / レーザー場 / 反応制御 / 化学反応場 / 量子動力学 |
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| Outline of Final Research Achievements |
We implemented our own theoretical method for describing non-adiabatic electron dynamics into the ab-initio electronic structure package, GAMESS. The developed theory was applied to the excited state dynamics of boron clusters involved with highly quasi-degenerate electronic excited states and non-adiabatic electronic mixing.
Analysis of non-adiabatic electron dynamics along chemical reaction process revealed the followings; (i) electronic fluctuations in lower excited states are significant compared to that in higher electronic states (ii) fast diffusion, effective quantum decoherence and suppressed fluctuation of unpaired electrons in highly excited states (iii) difference in the electronic phase randomization between lower and highly excited states (iv) reactivity and activation of unpaired electrons strongly depend on the polarization directions of applied external laser fields, which is highly affected by the anisotoropic feature in electronic structures of boron clusters.
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| Free Research Field |
物理化学
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