2011 Fiscal Year Final Research Report
Quantum chemical calculation approach for the elucidation of the
| Project/Area Number |
22750002
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Single-year Grants |
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| Research Field |
Physical chemistry
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| Research Institution | Hokkaido University |
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Principal Investigator |
ONO Yuriko 北海道大学, 大学院・理学研究院, 博士研究員 (30507190)
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| Project Period (FY) |
2010 – 2011
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| Keywords | 希ガス化合物 / 量子化学 / 消えたキセノンの謎 / 遷移金属 / DFT / 地球内部物質 |
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| Research Abstract |
To evaluate the interaction energy with the xenon atom and the compounds which is contained in the crust, the screening program has developed. Ab initio and DFT electronic structure calculations were carried out to determine the equilibrium structures and harmonic frequencies for the several hundreds of Earth's constituents molecule to determine the interaction with noble gas atom. Xenon does not make a compound with silicon that is a major component of the crust. It has been shown that xenon atom generate a stable bond with a transition metal element which is relatively rare in the crust.
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