Theoretical study on excited-state dynamics with plural factors
| Project/Area Number |
26288001
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| Research Category |
Grant-in-Aid for Scientific Research (B)
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| Allocation Type | Partial Multi-year Fund |
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| Section | 一般 |
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| Research Field |
Physical chemistry
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| Research Institution | Hokkaido University |
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Principal Investigator |
Taketsugu Tetsuya 北海道大学, 理学(系)研究科(研究院), 教授 (90280932)
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| Co-Investigator(Kenkyū-buntansha) |
前田 理 北海道大学, 理学(系)研究科(研究院), 准教授 (60584836)
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| Co-Investigator(Renkei-kenkyūsha) |
NAKAYAMA Akira 北海道大学, 触媒科学研究所, 准教授 (10422007)
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| Project Period (FY) |
2014-04-01 – 2017-03-31
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| Project Status |
Completed (Fiscal Year 2016)
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| Budget Amount *help |
¥16,900,000 (Direct Cost: ¥13,000,000、Indirect Cost: ¥3,900,000)
Fiscal Year 2016: ¥4,940,000 (Direct Cost: ¥3,800,000、Indirect Cost: ¥1,140,000)
Fiscal Year 2015: ¥4,940,000 (Direct Cost: ¥3,800,000、Indirect Cost: ¥1,140,000)
Fiscal Year 2014: ¥7,020,000 (Direct Cost: ¥5,400,000、Indirect Cost: ¥1,620,000)
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| Keywords | 光異性化反応 / 光励起緩和 / 励起ダイナミクス / スピン反転時間依存密度汎関数法 / スチルベン / 励起状態ダイナミクス / SF-TDDFT / 円錐交差 / ab initio分子動力学 / スピン軌道相互作用 / イオン化ポテンシャル / 二光子吸収 / 反応経路 / 励起ポテンシャル曲面 / AIMD / 振動励起 / シススチルベン / 光異性化 / ダイナミクス / 第一原理分子動力学 / 無輻射失活 |
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| Outline of Final Research Achievements |
For excited-reaction dynamics including nonadiabatic region, the spin-flip TDDFT is introduced with a tracking method to perform the first principles dynamics simulation. In collaboration with laser spectroscopic experiments, the reaction mechanism and dynamics of the photo-isomerization reaction of stilbene and its derivatives, as well as the excited state dynamics of 1,2-butadiene, are elucidated. The reaction quantum yield, the lifetime in the excited state, and molecular motion after deactivation are all well explained through the present theoretical simulations.
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Report
(4 results)
Research Products
(71 results)
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[Presentation] 反応経路分岐の理論化学2016
Author(s)
武次徹也
Organizer
2016年有機反応機構研究会
Place of Presentation
長崎県工業技術センター（長崎県・大村市）
Year and Date
2016-09-05
Related Report
Invited
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