| Project/Area Number |
20350013
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| Research Category |
Grant-in-Aid for Scientific Research (B)
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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 | Yokohama City University |
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Principal Investigator |
TACHIKAWA Masanori Yokohama City University, 生命ナノシステム科学研究科, 教授 (00267410)
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| Co-Investigator(Kenkyū-buntansha) |
MAEZONO RYO 北陸先端科学技術大学院大学, 情報科学研究科, 講師 (40354146)
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| Co-Investigator(Renkei-kenkyūsha) |
KITA YUKIUMI 横浜市立大学, 生命ナノシステム科学研究科, 助教 (40453047)
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| Project Period (FY) |
2008 – 2010
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| Project Status |
Completed (Fiscal Year 2010)
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| Budget Amount *help |
¥17,550,000 (Direct Cost: ¥13,500,000、Indirect Cost: ¥4,050,000)
Fiscal Year 2010: ¥2,730,000 (Direct Cost: ¥2,100,000、Indirect Cost: ¥630,000)
Fiscal Year 2009: ¥5,200,000 (Direct Cost: ¥4,000,000、Indirect Cost: ¥1,200,000)
Fiscal Year 2008: ¥9,620,000 (Direct Cost: ¥7,400,000、Indirect Cost: ¥2,220,000)
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| Keywords | 多成分系分子理論 / 多成分系密度汎関数法 / 多成分系量子モンテカルロ法 / 陽電子化合物 / 水素結合 / H / D同位体効果 / Colle-Salvetti型相関関数 / 多成分系経路積分法 / H/D同位体効果 |
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| Research Abstract |
We have developed highly accurate Multi-Component Molecular Theory, such as multi-component quantum Monte Carlo and ab initio path integral molecular dynamics. Multi-component quantum Monte Carlo has been applied to some positronic compounds, and obtained the lowest variational energies. Ab initio path integral molecular dynamics simulation of M+(H3O2-) (M=Li, Na, and K) has been carried out to analyze how the structure and dynamics of low-barrier hydrogen-bonded Zundel anion, H3O2-, can be affected by the counter alkali metal cation, M+. Our simulation predicts that the quantum proton transfer in Zundel anion can be strongly coupled to the motion of counter cation located nearby.
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