A Guide to Full Utilization of RIETAN, Three-Dimensional Visualization of Electron- and Nuclear-Density Distribution
A Guide to Full Utilization of RIETAN, Three-Dimensional Visualization of Electron- and Nuclear-Density Distribution
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RIETAN 的充分利用指南，电子和核密度分布的三维可视化
DOI：
10.5940/jcrsj.44.380
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发表时间：
2002
期刊：
影响因子：
--
通讯作者：
F. Izumi
中科院分区：
文献类型：
--
作者：
F. Izumi
RIETAN - 2000与新的最大熵法（MEM）分析程序PRIMA相结合，使我们能够在里特韦尔德（Rietveld）分析中用电子密度（X射线衍射）或相干散射长度（中子衍射）来表示晶体结构，而非结构参数。我们设计了一种复杂的方法，称为基于最大熵法的图形拟合（MEM - based pattern fitting），其中全谱图拟合和最大熵法分析交替重复，以尽可能减少里特韦尔德分析中结构模型的偏差。将展示多峰拟合（MPF）在一些化合物中的应用。一个三维可视化程序VENUS用于显示和操作电子及散射长度密度、静电势、波函数等等。
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.