Development of full dimensional ab-initio direct dynamics method and its application to chemical reactions
| Project/Area Number |
13640494
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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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 | Hokkaido University |
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Principal Investigator |
TACHIKAWA Hiroto Hokkaido Univ. Grad. School of Eng. Inst., 大学院・工学研究科, 助手 (10207045)
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| Project Period (FY) |
2001 – 2002
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| Project Status |
Completed (Fiscal Year 2002)
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| Budget Amount *help |
¥3,500,000 (Direct Cost: ¥3,500,000)
Fiscal Year 2002: ¥800,000 (Direct Cost: ¥800,000)
Fiscal Year 2001: ¥2,700,000 (Direct Cost: ¥2,700,000)
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| Keywords | Ab-initio Trajectory / Direct dynamics / Cluster Reaction dynamics / Diffusion dynamics / lonization dynamics / 反応ダイナミックス / 水クラスター / 分子軌道法 / トラジェクトリー / S_N2反応 / イオン化 / 溶媒効果 |
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| Research Abstract |
Direct ab-initio dynamics method to treat reaction dynamios has been developed and applied to several chemical reactions and diffusion dynamics of ion and atoms on graphite surfaces. In this new method, all degrees of freedom of reaction system are precisely included during tbe reaction. As a model case, the ionization dynamics of water clusters have been investigated by means of direct ab-initio dynamics method. It was found that a proton of the ionized water molecule is rapidly transferred to the neighboring water molecule within 200 fs after the ionization. Electron capture of water clusters was also studied by the trajectory calculations. The excess electron was trapped firstly in the surface state of water cluster, and then the water molecules oriented gradually toward the excess electron. The 1s-2p transition of electron was blue-shifted as a function of solvation time.
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Report
(3 results)
Research Products
(29 results)
