| Budget Amount *help |
¥4,940,000 (Direct Cost: ¥3,800,000、Indirect Cost: ¥1,140,000)
Fiscal Year 2017: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2016: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
Fiscal Year 2015: ¥2,470,000 (Direct Cost: ¥1,900,000、Indirect Cost: ¥570,000)
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| Outline of Final Research Achievements |
Due to advances in synchrotron radiation technology in recent years spectroscopy in the X-ray region has progressed rapidly. Information due to emitted electrons, light absorption and emission after X-ray irradiation reflects the local structure of molecules and reaction dynamics. X-ray spectroscopy is drawing attention as one of the leading tools for elucidating the reaction mechanism. However, its interpretation is still insufficient to do experiments only, support by theoretical calculation is essential to accelerate understanding. The aim of this research project is establishment of a novel theoretical calculation method for X-ray spectroscopy into metal-containing systems. The spectroscopy focused on in this application is the X-ray absorption spectroscopy (XAS) of K- and L-shell excitations, and develops a computational scheme based on ab initio molecular orbital theory and density functional theory.
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