2015 Fiscal Year Final Research Report
Theoretical study on molecular double core hole state
Project/Area Number |
23750029
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Research Category |
Grant-in-Aid for Young Scientists (B)
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Allocation Type | Multi-year Fund |
Research Field |
Physical chemistry
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Research Institution | Institute of Physical and Chemical Research (2014-2015) Institute for Molecular Science (2011-2013) |
Principal Investigator |
TASHIRO Motomichi 国立研究開発法人理化学研究所, 計算科学研究機構, 研究員 (10447914)
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Project Period (FY) |
2011-04-28 – 2016-03-31
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Keywords | 量子化学 / 原子分物理 / 放射光 / X線光電子分光 / オージェ電子分光 / 内殻電離 |
Outline of Final Research Achievements |
Currently, several X-ray free electron laser (XFEL) facilities are being constructed in the world, and some of them are already in use, e.g., in Japan and US. They are expected to be powerful tool in analyzing protein structures, transient intermediates in chemical reactions and so on. Using XFEL, we can create novel double core-hole (DCH) vacancy state, two inner-shell electron ionized state, in molecule, which has been difficult to create and detect in conventional experiment. Although the DCH states have been detected for several molecules, their basic properties are not understood well. I have performed theoretical studies on molecular DCH states, e.g., relation between ionization energies of DCH states and their molecular environment, satellite states in photoelectron spectra of DCH formation, analysis of Auger decay of DCH states.
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Free Research Field |
理論化学
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