2010 Fiscal Year Final Research Report
Theory of Chemistry beyond the Born-Oppenheimer Concept
| Project/Area Number |
18105001
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| Research Category |
Grant-in-Aid for Scientific Research (S)
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| Allocation Type | Single-year Grants |
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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, 大学院・総合文化研究科, 教授 (70154797)
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| Co-Investigator(Kenkyū-buntansha) |
USHIYAMA Hiroshi 東京大学, 大学院・総合文化研究科, 助教 (40302814)
TAKAHASHI Satoshi 東京大学, 大学院・総合文化研究科, 助教 (20456180)
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| Project Period (FY) |
2006 – 2010
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| Keywords | 原子核同時動力学 / 分子動力学 / 化学反応 / 電子エネルギー移動 |
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| Research Abstract |
We have proposed and established a quantum chemical theory beyond the Born-Oppenheimer paradigm ; a simultaneous quantum theory of nonadiabatically coupled electronic and nuclear wavepacket dynamics on-the-fly scheme. All the electronic wavefunctions to be treated are necessarily time-dependent and thereby beyond stationary state quantum chemistry based on the Born-Oppenheimer framework. Nonadiabatic electronic-state mixing is realized along branching non-Born-Oppenheimer paths, through which their bifurcations, strong quantum entanglement between nuclear electronic motions, and coherence and decoherence among the phases associated with them are properly represented. Chemical theory and its applications of dynamical electrons in molecules under intense electromagnetic fields have been developed, in which real-time tracking of electronic states is performed in the ultimate aim of control of chemical reactions.
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Research Products
(41 results)
