Analyzing experimental electron density with the localized-orbital locator

Tsirelson V.; Stash A.

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Analyzing experimental electron density with the localized-orbital locator

机译：用局部轨道定位仪分析实验电子密度

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The localized-orbital locator, which describes the features of bonding in terms of the local kinetic energy, is approximately expressed as a function of electron density and its first and second derivatives. Calculations based on accurate electron densities derived from X-ray diffraction data are carried out for crystals with different types of chemical bonds. It is demonstrated that the localized-orbital locator reveals the features of atomic interactions in a solid state and allows the covalent, ionic and van der Waals bonds to be distinguished. [References: 38]

机译：用局部动能描述键的特征的局部轨道定位器近似表示为电子密度及其一阶和二阶导数的函数。对具有不同化学键类型的晶体，根据从X射线衍射数据得出的准确电子密度进行了计算。结果表明，局部轨道定位器揭示了固态原子相互作用的特征，并允许区分共价键，离子键和范德华键。 [参考：38]

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《Acta Crystallographica, Section B. Structural Science》 |2002年第5期|共6页
作者
Tsirelson V.; Stash A.;
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正文语种 eng
中图分类晶体学;
关键词
Charge-density; Topological analysis; Diffraction data; Shell structure; Atoms; Laplacian; Crystal; Knif3; Ions;

机译：电荷密度拓扑分析衍射数据壳结构原子拉普拉斯晶体Knif3离子;

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1. Analyzing experimental electron density with the localized-orbital locator [J] . Tsirelson V., Stash A. Acta Crystallographica, Section B. Structural Science . 2002,第5期

机译：用局部轨道定位仪分析实验电子密度
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机译：实验电荷密度证据证明在硫脲基团的硫原子上的自由电子对电子密度的高热度，NH-C（S）-NH2，由N-H···S和C-H诱导···的互动

Analyzing experimental electron density with the localized-orbital locator

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