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首页> 外文期刊>Acta Crystallographica, Section B. Structural Science >Experimental electron density study of NaH2PO4 at 30 K
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Experimental electron density study of NaH2PO4 at 30 K

机译：30 K下NaH2PO4的实验电子密度研究

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摘要

The deformation electron density of sodium dihydrogen phosphate, NaH2PO4, at 30 K has been studied as a reference for the electron-density characteristics of hydrogen-bonded ferroelectrics containing phosphate ions. Clear peaks of deformation electron density (0.3-0.6 e Angstrom(-3)) are seen in the middle of each P-O bond and electron deficiency (-0.2 to -0.4 e Angstrom(-3)) On the opposite side of each P-O bond peak. The peak height is higher and the peak shape is more distinct in P-O bonds than in P-O(H) bonds as a whole; the distribution of deformation density in the region of lone-pair electrons is more diffuse. The O-H ... O bond deformation-density peaks of around 0.2 e Angstrom(-3) appear in the middle of the O-H bond, followed by a deeper electron depletion of around -0.4 e Angstrom(-3) On the H ... O contract, just outside the H atom. The effective charges, defined as the integral of the deformation electron density, have the following values: around +0.2 for Na, +1.8 for P, -0.8 for O and +0.6 for H. The correlation of the deformation-density peaks and the depth of the negative peak of the H atom with the hydrogen-bond distance are discussed. [References: 19]
机译：磷酸二氢钠NaH2PO4在30 K下的形变电子密度已被研究作为含磷酸根离子的氢键铁电体的电子密度特性的参考。在每个PO键的中间看到变形电子密度（0.3-0.6 e埃（-3））的清晰峰，在每个PO键的相对侧出现电子缺乏（-0.2至-0.4 e Ang（（-3）））峰。整体而言，与P-O（H）键相比，P-O键的峰高更高，并且峰形更明显;孤对电子区域的形变密度分布更加分散。在OH键的中间出现大约0.2 e埃（-3）的OH ... O键变形密度峰，然后在H ..上出现更深的-0.4 e埃（-3）的电子耗尽。 O合约，就在H原子之外。有效电荷定义为变形电子密度的积分，其值如下：Na约为+ 0.2，P约为+ 1.8，O约为-0.8，H约为+0.6。变形密度峰值与H的相关性。讨论了H原子负峰深度与氢键距离的关系。 [参考：19]

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