晶体学满足无轨道DFT -化学键分析中化学键特性的两种方法

Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials Pub Date : 2021-11-24 DOI:10.1107/s2052520621012440

A. Krawczuk

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引用次数: 0

摘要

通过量子力学计算，利用高分辨率x射线衍射实验获得的信息来评估晶体状态下的力和势。在晶体中观察到的电子力用动力学势和DFT势来表示，并进一步用实验电子密度及其导数来定义。

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Crystallography meets orbital-free DFT – two-pronged approach towards chemical bonding characteristics in chemical bonding analysis

by quantum mechanical calculations, employs information obtained from high-resolution X-ray diffraction experiments to assess forces and potential in a crystalline state. Electronic forces, observed in a crystal, are expressed by kinetic and DFT potentials and are further deﬁned in terms of experimental electron density and its derivatives.

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来源期刊

Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials

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