2014 Fiscal Year Final Research Report
Developments of many-dimensional quantum dynamics for chemical reactions
| Project/Area Number |
23245002
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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 |
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| Project Period (FY) |
2011-04-01 – 2015-03-31
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| Keywords | 反応動力学 / 分子分光 / 化学反応 / 分子動力学 / 電子・エネルギー移動 |
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| Outline of Final Research Achievements |
We have established a theory and practical methods to propagate a wavepacket in the level beyond the leading term of the WKB approximation. Our wavepacket is of the Maslov-type, which is a product of a quantum phase due to the action integral and a component describing the internal diffusive motion within it. This packet is propagated along a single (classical) action surface, and hence is called Action Decomposed Function (ADF). It has been shown that the equation of motion for ADF, which is linear, is of a sum of the spatial gradient of the classical momentum field (momentum gradient) and quantum diffusion kernel with an imaginary diffusion constant. We have shown the mechanism (and its practical method as well) for quantum diffusion to smooth away the singularity that inherently manifests itself in quantum-classical correspondence as in semiclassics like the primitive WKB theory, and thereby a novel way of understanding of quantum mechanics is suggested.
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| Free Research Field |
化学
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