Accurate computational analysis for core-ionized and core-excitation spectra of transition metal elements

2016 Fiscal Year Final Research Report

• Project/Area Number: 15K20832
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Multi-year Fund
• Research Field: Physical chemistry; Analytical chemistry
• Research Institution: Tokyo Metropolitan University (2016); Hokkaido University (2015)
• Principal Investigator: Nakatani Naoki 首都大学東京, 理工学研究科, 准教授 (00723529)
• Project Period (FY): 2015-04-01 – 2017-03-31
• Keywords: 量子化学計算 / 電子状態理論 / X線吸収スペクトル / 内殻励起状態 / 遷移金属錯体

Outline of Final Research Achievements

A new electronic structure theory has been developed and applied for core-ionized and core-excitation spectra, which is useful to computationally investigate the X-ray photo-electron and/or the X-ray absorption spectra of transition metal complexes. Based on the density matrix renormalization group algorithm, strong electron correlation originating from the d-electrons has been incorporated to the theory, very accurately. As a result, the theory enabled to computationally analyze the XANES spectra of paramagnetic transition metal complexes, which are often very complicated spectra. The theory has been utilized to practical analyses for structures and electronic states of transition metal complexes in collaboration with experimentalists. This will provide a useful tool to design new catalysts and/or materials from the viewpoint of structural analysis.

Free Research Field

量子化学