2017 Fiscal Year Final Research Report
Development of all-atom condensed-phase reaction dynamics theory with quantum mechanics
| Project/Area Number |
15K05375
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Multi-year Fund |
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| Section | 一般 |
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| Research Field |
Physical chemistry
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| Research Institution | Saitama University |
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Principal Investigator |
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| Research Collaborator |
SHIGA Motoyuki 日本原子力研究開発機構
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| Project Period (FY) |
2015-04-01 – 2018-03-31
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| Keywords | 反応動力学 / 核量子効果 / ポテンシャルエネルギー曲面 |
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| Outline of Final Research Achievements |
The purpose of this project is to develop a new quantum reaction dynamics theory, where all the atomic motions in the chemical system are described with quantum mechanics, in order to understand the role of nuclear quantum effects in complicated chemical reactions. We have developed a new hybrid simulation scheme in which the time-dependent quantum wave packet dynamics method is employed for the solute motion while the ring-polymer molecular dynamics (RPMD) method is used for the solvent motion. We have applied this new method to the photoexcitation dynamics process of the Ag-doped helium cluster system. Qualitative agreement between theory and experiment has been obtained.
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| Free Research Field |
理論化学
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