Development of new XAS computational scheme including metal atoms

2017 Fiscal Year Final Research Report

• Project/Area Number: 15K04755
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Computational science
• Research Institution: Hiroshima University
• 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)
• Research Collaborator: KOBAYASHI EIICHI ; TAMENORI YUSUKE
• Project Period (FY): 2015-04-01 – 2018-03-31
• Keywords: 放射線、X線、粒子線 / 内殻励起 / 化学物理

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.

Free Research Field

軟X線光科学