About the Coulomb potential in crystals.
About the Coulomb potential in crystals.
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关于晶体中的库仑势。
DOI：
10.1107/s0108767389012055
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发表时间：
1990
期刊：
影响因子：
--
通讯作者：
Coppens,P
中科院分区：
文献类型：
--
作者：
Becker,P;Coppens,P
讨论了晶体中的库仑势。它示出，它的傅立叶级数展开V（0，0，0）组件，这是很重要的，当比较不同的化合物，或当使用库仑电位作为探针的反应性时，具有奇异性。讨论了计算这一项的方法。本文导出了晶体多极矩随结构因子的求和规则，这对于比较晶体的微观和宏观介电性质是很有意义的。
The Coulomb potential in a crystal is discussed. It is shown that its Fourier series expansion has a singularity for the V(0, 0, 0) component, which is important when comparing different compounds, or when using the Coulomb potential as a probe for reactivity. Methods to calculate this term are discussed. Sum rules for multipolar moments of crystals in terms of structure factors are derived, which are of interest for the comparison of microscopic and macroscopic dielectric properties.