| Project/Area Number |
15K20832
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Multi-year Fund |
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| Research Field |
Physical chemistry
Analytical chemistry
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| Research Institution | Tokyo Metropolitan University (2016)
Hokkaido University (2015) |
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Principal Investigator |
Nakatani Naoki 首都大学東京, 理工学研究科, 准教授 (00723529)
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| Project Period (FY) |
2015-04-01 – 2017-03-31
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| Project Status |
Completed (Fiscal Year 2016)
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| Budget Amount *help |
¥4,160,000 (Direct Cost: ¥3,200,000、Indirect Cost: ¥960,000)
Fiscal Year 2016: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000)
Fiscal Year 2015: ¥2,470,000 (Direct Cost: ¥1,900,000、Indirect Cost: ¥570,000)
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| Keywords | 量子化学計算 / 電子状態理論 / X線吸収スペクトル / 内殻励起状態 / 遷移金属錯体 / Ｘ線吸収スペクトル / 内殻イオン化状態 / 密度行列繰込み群 / 相対論効果 |
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| Outline of Final Research Achievements |
A new electronic structure theory has been developed and applied for core-ionized and core-excitation spectra, which is useful to computationally investigate the X-ray photo-electron and/or the X-ray absorption spectra of transition metal complexes. Based on the density matrix renormalization group algorithm, strong electron correlation originating from the d-electrons has been incorporated to the theory, very accurately. As a result, the theory enabled to computationally analyze the XANES spectra of paramagnetic transition metal complexes, which are often very complicated spectra. The theory has been utilized to practical analyses for structures and electronic states of transition metal complexes in collaboration with experimentalists. This will provide a useful tool to design new catalysts and/or materials from the viewpoint of structural analysis.
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