放射光X線単結晶X線回折による価電子密度分布解析

抄録

The valence electron density distribution in crystals can be observed with high accuracy by precise electron density analysis using the core differential Fourier synthesis （CDFS） method with high-intensity and high-resolution single crystal X-ray diffraction data obtained at a large synchrotron radiation facility; SPring-8. By observing the spatial distribution of electron density proportional to the square of the wave function, the quantum parameters of the orbital states of can be directly determined. Using this method, not only orbital ordered states and bonding electrons but also degenerate orbital states can be directly observed, which may lead to a new method for structural properties research beyond the conventional structural analysis.