Electron population analysis with rigid pseudoatoms
Electron population analysis with rigid pseudoatoms
复制标题
使用刚性赝原子进行电子布居分析
DOI：
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发表时间：
1976
期刊：
影响因子：
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通讯作者：
R. Stewart
中科院分区：
文献类型：
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作者：
R. Stewart
单电子密度函数的一组原子内的非对称区域的单位晶胞表示为一个有限的多极展开的电荷密度约每个原子中心。每一个原子的膨胀都被称为一个伪原子。如果赝原子的电荷密度与原子核的运动是刚性的，则该模型可以用于X射线衍射数据的静态电荷密度分析。赝原子的价密度多极模型被限制为单指数径向函数。该表示是旋转不变的。该模型可用于确定静电荷的物理性质以及化学键合的方面。这些结果可作为X射线衍射实验测定电子密度分布的一个重要检验。所讨论的假原子主要是针对由第一和第二行原子组成的晶体。价散射模型需要大量的数据集（可能在低温下）或独立确定原子的位置和振动的均方振幅。
The one-electron density function for a group of atoms within the asymmetric region of a unit cell is represented by a finite multipole expansion of the charge density about each atomic center. Each atomic expansion is called a pseudoatom. If the pseudoatom charge density is effectively rigid with nuclear motion, then the model may be used for a static charge density analysis of X-ray diffraction data. A valence density multipole model for pseudoatoms is restricted to single exponential radial functions. The representation is rotationally invariant. The model may be used for determination of static charge physical properties as well as aspects of chemical bonding. These results can be a critical test of the X-ray diffraction experiment for the determination of electron density distributions. The pseudoatoms discussed are primarily intended for crystals comprised of first and second-row atoms. The valence scattering model demands extensive data sets (probably at low temperatures) or an independent determination of atomic positions and mean square amplitudes of vibration.