| Project/Area Number |
10440179
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| Research Category |
Grant-in-Aid for Scientific Research (B).
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Physical chemistry
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| Research Institution | Institute for Molecular Science |
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Principal Investigator |
NAKAMURA Hiroki Institute for Molecular Science, Professor, 分子科学研究所, 教授 (10010935)
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| Co-Investigator(Kenkyū-buntansha) |
NOBUSADA Katsuyuki Hokkaido University, Research Associate, 理学部, 助手 (50290896)
ZHU Chaoyuan Institute for Molecular Science, Professor, 分子科学研究所, 助手 (30270466)
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| Project Period (FY) |
1998 – 2000
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| Project Status |
Completed (Fiscal Year 2000)
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| Budget Amount *help |
¥9,800,000 (Direct Cost: ¥9,800,000)
Fiscal Year 2000: ¥2,000,000 (Direct Cost: ¥2,000,000)
Fiscal Year 1999: ¥2,300,000 (Direct Cost: ¥2,300,000)
Fiscal Year 1998: ¥5,500,000 (Direct Cost: ¥5,500,000)
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| Keywords | nonadiabatic transition / Zhu-Nakamura theory / Landau-Zener model / Rosen-Zener model / Chemical reaction / laser control / Semiclassical theory / Complete reflection phenomenon / 化学反応動力学 / 超球座標 / 全反応確率 / Landau-Zener-Stueckelberg / Rozen-Zener / ポテンシャルリッジ / 分子過程制御 / 反応制御 / プロトン移動 / Rosen-Zener遷移 |
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| Research Abstract |
(1) Quantum dynamics of hydrogen transfer reactions
Using our own hyperspherical elliptic coordinates, we could conceptualize the hydrogen transfer reactions as vibrationally nonadiabatic transitions along the potential ridge line. Furthermore, it was demonstrated that these transitions can be treated by the Zhu-Nakamura theory analytically to reproduce the cumulative reaction probabilities.
(2) Development of basic theories of nonadiabatic transitions
Exact analytical solutions of some special exponential models and more general semiclassical solutions have successfully formulated. A new type of nonadiabatic transition has also been found. This is a transition between asymptotically degenarate states.
(2) Diabatically avoided crossing (DAC) model and complete reflection phenomenon
Analytical solutions have been obtained for the DAC model and also an interesting complete reflection phenomenon has been found in this model and the case of two crossings.
(4) Applications of the Zhu-Nakamura theory to electronically nonadiabatic reactions
By incorporating the Zhu-Nakamura theory into the trajectory surface hopping method, it was shown that we can deal with electronically nonadiabatic reactions accurately.
(5) Laser control of molecular processes
We have proposed a new way of controlling molecular processes by sweeping laser frequency, and successfully applied to various processes.
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