在投影空间中观察三维化学键及其能量分布
Observing the 3D chemical bond and its energy distribution in a projected space
摘要：
我们好奇心驱使的“看”化学键的愿望至少可以追溯到一百年前，也许可以追溯到古代。测量和预测电子电荷密度的准确性的全面改进，以及我们对分子和材料的主要以键为中心的理解，以手段和意义增强了这种愿望。在这里，我们提出了一种方法来分析化学键和它们的能量分布在一个二维投影空间称为凝聚电荷密度。凝聚电荷密度中的键“轮廓”可以反向投影，以揭示我们称之为键束的精确三维键合区域。我们表明，离域金属键和有机共价键一样，可以客观地分析，观察到的债券的形成，和简单的金属的晶体结构可以合理化的键束结构。我们的方法也再现了有机化学的预期结果，使现有的键模型从电荷密度的角度重新背景化。
英文摘要：
Our curiosity-driven desire to "see" chemical bonds dates back at least one-hundred years, perhaps to antiquity. Sweeping improvements in the accuracy of measured and predicted electron charge densities, alongside our largely bondcentric understanding of molecules and materials, heighten this desire with means and significance. Here we present a method for analyzing chemical bonds and their energy distributions in a two-dimensional projected space called the condensed charge density. Bond "silhouettes" in the condensed charge density can be reverse-projected to reveal precise three-dimensional bonding regions we call bond bundles. We show that delocalized metallic bonds and organic covalent bonds alike can be objectively analyzed, the formation of bonds observed, and that the crystallographic structure of simple metals can be rationalized in terms of bond bundle structure. Our method also reproduces the expected results of organic chemistry, enabling the recontextualization of existing bond models from a charge density perspective.
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