Theoretical study on new science by X-ray free-electron laser (XFEL)

2015 Fiscal Year Final Research Report

• Project/Area Number: 24550034
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Physical chemistry
• Research Institution: Tokyo Metropolitan University (2015); The Institute of Physical and Chemical Research (2013-2014); Waseda University (2012)
• Principal Investigator: Imamura Yutaka 首都大学東京, 理工学研究科, 教授 (60454063)
• Project Period (FY): 2012-04-01 – 2016-03-31
• Keywords: X線自由電子レーザー / 内殻励起 / 内殻イオン化 / 密度汎関数理論

Outline of Final Research Achievements

We theoretically explored potential of XFEL that enables us to investigate real-time observation of chemical reactions, single molecular structure analysis and novel physical properties. Information about core excitations and ionizations, which inevitably and uniquely occur for XFEL experiments, is important for future XFEL experiments. Therefore, density functional theory with orbital-specific exchange-correlation functionals was applied to core excitations and ionizations for small molecules. The density functional calculations assure that we are almost prepared to investigate different target such as dye-sensitizers used for solar cells. Based on theoretical calculations, we also proposed a new scheme to measure pulse width of XFEL using aniline.

Free Research Field

理論化学