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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Experimental and theoretical charge density studies at subatomic resolution
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Experimental and theoretical charge density studies at subatomic resolution

机译：亚原子分辨率的实验和理论电荷密度研究

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摘要

Analysis of accurate experimental and theoretical structure factors of diamond and silicon reveals that the contraction of the core shell due to covalent bond formation causes significant perturbations of the total charge density that cannot be ignored in precise charge density studies. We outline that the nature and origin of core contraction/expansion and core polarization phenomena can be analyzed by experimental studies employing an extended Hansen-Coppens multipolar model. Omission or insufficient treatment of these subatomic charge density phenomena might yield erroneous thermal displacement parameters and high residual densities in multipolar refinements. Our detailed studies therefore suggest that the refinement of contraction/expansion and population parameters of all atomic shells is essential to the precise reconstruction of electron density distributions by a multipolar model. Furthermore, our results imply that also the polarization of the inner shells needs to be adopted, especially in cases where second row or even heavier elements are involved in covalent bonding. These theoretical studies are supported by direct multipolar refinements of X-ray powder diffraction data of diamond obtained from a third-generation synchrotron-radiation source (SPring-8, BL02B2).
机译：对金刚石和硅的精确实验和理论结构因素的分析表明，由于共价键形成而导致核壳的收缩会引起总电荷密度的显着扰动，而在精确电荷密度研究中则不能忽视。我们概述了可以通过使用扩展的Hansen-Coppens多极模型进行的实验研究来分析核心收缩/扩展和核心极化现象的性质和起源。这些亚原子电荷密度现象的遗漏或处理不足可能会导致错误的热位移参数和多极精炼中的高残留密度。因此，我们的详细研究表明，所有原子壳的收缩/膨胀和填充参数的细化对于通过多极模型精确重建电子密度分布至关重要。此外，我们的结果表明，还需要采用内壳的极化，特别是在第二行甚至更重的元素参与共价键合的情况下。这些理论研究得到了从第三代同步加速器辐射源（SPring-8，BL02B2）获得的钻石的X射线粉末衍射数据的直接多极细化的支持。

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