日本結晶学会誌
Online ISSN : 1884-5576
Print ISSN : 0369-4585
RIETAN徹底活用ガイド (3) 電子・原子核密度分布の三次元可視化
泉 富士夫
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ジャーナル フリー

2002 年 44 巻 6 号 p. 380-388

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The combination of RIETAN-2000 and a new MEM analysis program PRIMA enables us to represent crystal structures with densities of electrons (X-ray diffraction) or coherent-scattering lengths (neutron diffraction) instead of structure parameters in Rietveld analysis. We have devised sophisticated methodology named MEM-based pattern fitting, where whole-pattern fitting and MEM analysis are alternately repeated to reduce the bias of a structural model in Rietveld analysis as much as possible. Applications of MPF to some compounds will be demonstrated. A 3D visualization program VENUS serves to display and manipulate electron and scattering-length densities, electrostatic potentials, wave functions, and so forth.

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