Ab initio Excited-State Reaction Dynamics and Its Applications to Photochemistry
| Project/Area Number |
18066001
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| Research Category |
Grant-in-Aid for Scientific Research on Priority Areas
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| Allocation Type | Single-year Grants |
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| Review Section |
Science and Engineering
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| Research Institution | Hokkaido University |
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Principal Investigator |
TAKETSUGU Tetsuya Hokkaido University, 大学院・理学研究院, 教授 (90280932)
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| Co-Investigator(Kenkyū-buntansha) |
NORO Takeshi 北海道大学, 大学院・理学研究院, 准教授 (50125340)
NAKAYAMA Akira 北海道大学, 大学院・理学研究院, 助教 (10422007)
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| Project Period (FY) |
2006 – 2009
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| Project Status |
Completed (Fiscal Year 2009)
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| Budget Amount *help |
¥20,700,000 (Direct Cost: ¥20,700,000)
Fiscal Year 2009: ¥4,100,000 (Direct Cost: ¥4,100,000)
Fiscal Year 2008: ¥6,000,000 (Direct Cost: ¥6,000,000)
Fiscal Year 2007: ¥6,000,000 (Direct Cost: ¥6,000,000)
Fiscal Year 2006: ¥4,600,000 (Direct Cost: ¥4,600,000)
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| Keywords | 反応ダイナミックス / 励起状態 / 非断熱遷移 / 溶媒効果 / 第一原理分子動力学法 / 光化学反応 / アゾベンゼン / 無輻射過程 / 異性化反応経路 / RATTLE法 / 励起寿命 / 光化学 / クマリン151 / 励起プロトン移動 / QM / MM分子動力学 / Effective Fragment Potential / AIMD計算 / 7-azaindole / DNA塩基対モデル / 解離性再結合反応 / スチルベン光異性化反応 |
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| Research Abstract |
We have developed an ab initio molecular dynamics(AIMD)program code for excited-state processes, and applied it to several significant reactions to clarify key factors in excited-state dynamics, i.e., (1)non-adiabatic transition, (2)solvent effects, (3)spin-orbit coupling effects, (4)quantum effects of nuclei, (5)branching ratio, (6)lifetime, and (7)reaction pathways.
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Report
(6 results)
Research Products
(71 results)
