On the mapping of electrostatic properties from the multipole description of the charge density.
On the mapping of electrostatic properties from the multipole description of the charge density.
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从电荷密度的多极描述来映射静电特性。
DOI：
10.1107/s0108767391009820
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发表时间：
1992
期刊：
影响因子：
--
通讯作者：
Coppens,P
中科院分区：
文献类型：
--
作者：
Su,Z;Coppens,P
提出了一种根据实验电荷密度的原子多极展开来计算晶体中的静电势、电场和电场梯度的方法，如 Hansen-Coppens 形式主义所描述的 [Hansen & Coppens (1978), Acta Cryst. A34，909-921]。静电特性用各个原子的位置和电荷密度参数来表示。比较了原晶体电荷密度和形变电荷密度的贡献。通过计算全氘化苯和四苯基卟啉铁(II)的静电势图来说明该方法。
A method is presented to calculate the electrostatic potential, the electric field and the electric field gradient in a crystal from the atomic multipole expansion of the experimental charge density, as described by the Hansen-Coppens formalism [Hansen & Coppens (1978), Acta Cryst. A34, 909–921]. The electrostatic properties are expressed in terms of the positions and the charge-density parameters of the individual atoms. Contributions due to the procrystal charge density and the deformation charge density are compared. The method is illustrated by the calculation of the electrostatic potential maps of fully deuterated benzene and of iron(II) tetraphenylporphyrin.