X線精密結晶構造解析と化学反応 [in Japanese] X-ray Electron Density Studies and Chemical Reactions in the Crystalline State [in Japanese]
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The role of the researches on the X-ray electron densities in the studies of chemical reactions in the crystalline state is discussed. And the application of the X-ray AO analysis to PtP<SUB>2</SUB> and NiTiO<SUB>3</SUB> crystals were described in conjunction with the future possible application of the method to the studies of chemical reactions in the crystalline state. In both measurements the effect of multiple diffraction on structure factors was significant. Structure factors were measured avoiding the effect with the Ψ-scan technique in PtP<SUB>2</SUB>, while in the case of NiTiO<SUB>3</SUB>, the structure factors measured in the past were examined and those apparently affected by the effect were discarded. 5d- and 3d-orbital functions of Pt and Ni were deter-mined by the X-ray AO analysis. However the residual density maps implies that better model which explains the electron density in the whole unit cell is necessary. Hence the basic problems inherent in the X-ray MO analysis, which analyze the molecular orbitals from the measured X-ray structure factors, is also discussed.
X-RAYS 37(1), 35-41, 1995-02-28
The Crystallographic Society of Japan