Development of a new Monte Carlo method for precise spin state calculations of multinuclear metal complexes

2017 Fiscal Year Final Research Report

• Project/Area Number: 16K13935
• Research Category: Grant-in-Aid for Challenging Exploratory Research
• Allocation Type: Multi-year Fund
• Research Field: Physical chemistry
• Research Institution: Hokkaido University
• Principal Investigator: Ohtsuka Yuhki 北海道大学, 触媒科学研究所, 博士研究員 (70397587)
• Project Period (FY): 2016-04-01 – 2018-03-31
• Keywords: 電子状態理論 / モンテカルロ法 / 多核金属錯体

Outline of Final Research Achievements

We have developed a new Monte Carlo method for precise spin state calculations of multinuclear metal complexes. For these molecules, the spin states can not be calculated without the selection of important configurations because there are a huge number of the configurations which involve 3d orbitals of transition metals. In the calculation of multinuclear metal complexes which contain 2 or 4 irons, the final configurations (Slater determinants) were completely different from those of the initial wave functions, and we obtained some spin states that have not been reported.

Free Research Field

理論化学