| Project/Area Number |
15002011
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| Research Category |
Grant-in-Aid for Specially Promoted Research
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| Allocation Type | Single-year Grants |
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| Review Section |
Science and Engineering
Chemistry
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| Research Institution | Institute for Molecular Science (2004-2005)
Okazaki National Research Institutes (2003) |
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Principal Investigator |
NAKAMURA Hiroki Institute for Molecular Science, Director General, 所長 (10010935)
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| Co-Investigator(Kenkyū-buntansha) |
SUZUKI Toshinori RIKEN, Chemical Dynamics Laboratory, Chief Scientist, 化学動力学, 主任研究員 (10192618)
ISHIDA Toshimasa Kyoto Univ., Fukui Institute for Fundamental Chemistry, Associate Professor, 福井謙一記念研究センター, 助教授 (50212890)
GENNADY Mil'nikov Department of Theoretical Studies, Guest Researcher, 理論分子科学研究系, 特別協力研究員 (00370130)
NANBU Shinkoh Kyushu Univ., Computing and Communications Center, Associate Professor, 情報基盤センター, 助教授 (00249955)
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| Project Period (FY) |
2003 – 2005
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| Project Status |
Completed (Fiscal Year 2005)
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| Budget Amount *help |
¥331,500,000 (Direct Cost: ¥255,000,000、Indirect Cost: ¥76,500,000)
Fiscal Year 2005: ¥39,000,000 (Direct Cost: ¥30,000,000、Indirect Cost: ¥9,000,000)
Fiscal Year 2004: ¥81,900,000 (Direct Cost: ¥63,000,000、Indirect Cost: ¥18,900,000)
Fiscal Year 2003: ¥210,600,000 (Direct Cost: ¥162,000,000、Indirect Cost: ¥48,600,000)
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| Keywords | Zhu-Nakamura theory / Nonadiabatic transition / Chemical dynamics / Laser control / Molecular function / Semiclassical theory / Molecular beam / Multi-dimensional tunneling / 化学反応動力学 / フォトクロミズム |
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| Research Abstract |
The trajectory surface hopping method and semiclassical frozen Gaussian propagation method have been generalized so that they can take into account classically forbidden nonadiabatic transitions and tunneling effects and can be applied to large dimensional systems. A new semiclassical optimal laser control theory has been developed based on the method and the quadratic chirping method has also been developed successfully to make excitation processes highly efficient. The Zhu-Nakamura formulas have been successfully incorporated into the Marcus type theory of electron transfer and it has become possible to treat the processes correctly no matter how strong the electronic coupling is. This theory can be applied to multi-dimensional systems. New efficient theories have been developed for tunneling splitting in symmetric double well potentials and decay of metastable states through tunneling. A new efficient method to detect caustics in multi-dimensional systems has also been formulated. T
… More
his makes possible to take into account the tunneling effects in classical trajectory method. The above mentioned theories have been successfully applied not only to model systems but also to real molecular systems. Examples are OHCl reaction, N_2O photo-dissociation, isomerization of retinal, hydrogen transmission through five-membered ring of corannulenyl radical, photo-chromic conversion between cyclohexadiene and hexatriene, and laser control of isomerization of HCN. The tunnel splitting theory has been applied to malonaldehyde, vinyl radical, and formic acid dimmer, and good agreements have been obtained with experiments. Experimentally, molecular beam machines of very high precision have been developed and fruitful collaborations with theory have been carried out.
In summary, new powerful theories and methods have been developed to promote future studies for understanding large scale nonadiabatic chemical dynamics, laser control of realistic molecular systems, and development and control of molecular functions. Less
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