Development of new XAS computational scheme including metal atoms
| Project/Area Number |
15K04755
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Multi-year Fund |
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| Section | 一般 |
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| Research Field |
Computational science
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| Research Institution | Hiroshima University |
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Principal Investigator |
TAKAHASHI OSAMU 広島大学, サステナブル・ディベロップメント実践研究センター, 特任講師 (60253051)
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| Research Collaborator |
KOBAYASHI EIICHI
TAMENORI YUSUKE
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| Project Period (FY) |
2015-04-01 – 2018-03-31
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| Project Status |
Completed (Fiscal Year 2017)
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| 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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| Keywords | 放射線、X線、粒子線 / 内殻励起 / 化学物理 |
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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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Report
(4 results)
Research Products
(52 results)
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[Journal Article] Molecular Dynamics and First-principles Studies of Structural Change in 1,3,5-Triamino-2,4,6-trinitrobenzene (TATB) in Crystalline State under High Pressure: Comparison of Hydrogen Bond Systems of TATB versus 1,3-Diamino-2,4,6-trinitrobenzene (DATB)2016
Author(s)
Yuji Kohno, Kazuki Mori, Reiko Hiyoshi, Osamu Takahashi, Kazuyoshi Ueda
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Journal Title
Chem. Phys
Volume: 472
Pages: 163-172
DOI
Related Report
Peer Reviewed / Int'l Joint Research
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[Journal Article] Investigation of Organoiron Catalysis in Kumada-Tamao-Corriu-Type Cross-Coupling Reaction Assisted by Solution-Phase X-ray Absorption Spectroscopy2015
Author(s)
Takaya, H.; Nakajima, S.; Nakagawa, N.; Isozaki, K.; Iwamoto, T.; Imayoshi, R.; Gower, N.; Adak, L.; Hatakeyama, T.; Honma, T.; Takagi, M.; Sunada, Y.; Nagashima, H.; Hashizume, D.; Takahashi, O.; Nakamura, M.
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Journal Title
Bull. Chem. Soc. Jpn.
Volume: 88
Issue: 3
Pages: 410-418
DOI
NAID
Related Report
Peer Reviewed / Open Access / Acknowledgement Compliant
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[Journal Article] Double core-hole states in SiX4 (X= F, Cl, Br, and CH3) molecules derived by photoelectron and KLL Auger spectroscopy2015
Author(s)
R. Puttner, T. Marchenko, R. Guillemin, L. Journel, G. Goldsztejn, J. P. Rueff, D. Ceolin, D. W. Lindle, A. Lago, K. Ueda, O. Takahashi, M. Piancastelli, and M. Simon
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Journal Title
J. Phys. Conf. Ser.
Volume: 635
Issue: 11
Pages: 112057-1
DOI
Related Report
Peer Reviewed / Open Access / Int'l Joint Research
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