2005 Fiscal Year Final Research Report Summary
Basic theories for molecular quantum dynamics
| Project/Area Number |
15205003
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| Research Category |
Grant-in-Aid for Scientific Research (A)
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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 | The University of Tokyo |
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Principal Investigator |
TAKATSUKA Kazuo The University of Tokyo, Graduate School of Arts and Sciences, Professor, 大学院総合文化研究科, 教授 (70154797)
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| Co-Investigator(Kenkyū-buntansha) |
USHIYAMA Hiroshi The University of Tokyo, Graduate School of Arts and Sciences, Assistant Professor, 大学院総合文化研究科, 助手 (40302814)
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| Project Period (FY) |
2003 – 2005
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| Keywords | Quantum chaos / wavepacket dynamics / proton transfer / electron dynamics / cluster |
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| Research Abstract |
We have developed the following theories that are all vital to the fundamental progress of molecular science.
1)We have clarified the mechanism of quantization of classical chaos in molecular vibrations states. This is called phase-quantization. To calculate the quantized energy in chaotic regime, we have proposed a simple and conventional method based on our found mechanism of quantizations.
2)We have been developing ab initio method for energy-, time-, and angle- resolved photoelectron spectroscopy. As an example, taking NaI molecule, we have shown that the wavepacket bifurcation due to intramolecular electron transfer can be indeed observed in femtosecond pump-probe photoelectron spectroscopy.
3)In a series of our studies on proton transfer in 5-methyl tropolone, we have found a chemical long-range interaction in terms of the coupling of tautomerization induced by proton transfer and the hyperconjugation, which causes the internal rotation of the methyl group. This sets an important example of deterministic dynamic via the change of electronic structure, which is in contrast to stochastic dynamics due to chaos (the so-call intramolecular vibrational energy redistribution.)
4)Aiming for the eventual control of molecular electronic states by means of intense laser field, we have set a theoretical foundation of electron wavepacket dynamics in the attosecond time scale, which couples with classical nuclear motion through the kinematic coupling (the non-Born-Oppenheimer interaction).
All these along with other results not presented here have been further developed in a systematic way.
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