2010 Fiscal Year Final Research Report
Development of electron/nuclear quantum molecular dynamics method
| Project/Area Number |
21850022
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| Research Category |
Grant-in-Aid for Research Activity Start-up
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| Allocation Type | Single-year Grants |
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| Research Field |
Physical chemistry
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| Research Institution | Kyushu University |
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Principal Investigator |
ISHIMOTO Takayoshi 九州大学, 稲盛フロンティア研究センター, 特任助教 (50543435)
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| Project Period (FY) |
2009 – 2010
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| Keywords | 計算化学 / プロトン移動 / 量子化学 / H/D同位体効果 / 分子動力学 |
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| Research Abstract |
To analyze the quantum effect of nuclei, i. e., proton, in a hydrogen bonding molecular systems, I focused on A, development of electron/nuclear quantum molecular dynamics method, B. application to the proton transfer chemical reaction. The developed method enables us to adequately treat the coupling between electron and proton. I clearly succeeded that detailed analysis of proton transfer chemical reaction with the geometrical relaxation and electronic structure.
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