2009 Fiscal Year Final Research Report
Ab initio study of Earth's constituents and related noble gas compound.
| Project/Area Number |
20840001
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| Research Category |
Grant-in-Aid for Young Scientists (Start-up)
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| Allocation Type | Single-year Grants |
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| Research Field |
Geochemistry/Astrochemistry
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| Research Institution | Hokkaido University |
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Principal Investigator |
TAKETSUGU Yuriko Hokkaido University, 大学院・理学研究院, 博士研究員 (30507190)
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| Project Period (FY) |
2008 – 2009
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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 |
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. The calculation are performed on Ng-MCO(Ng=Noble gas ; M=Sc-Cu, Pd, Pt) molecule. The electronic ground states of Ng-MCO are predicted to be linear equilibrium structure, and the binding energy of Ar is estimated as 5.3 and 8.2kcal/mol for Ar-PdCO and Ar-PtCO, respectively.
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