Molecular compounds, organic and inorganic, crystallize in diverse and complex structures. They continue to inspire synthetic efforts and “crystal engineering”, with implications ranging from fundamental questions to pharmaceutical research. The structural complexity of molecular solids is linked with diverse intermolecular interactions: hydrogen bonding with all its facets, halogen bonding, and other secondary bonding mechanisms of recent interest (and debate). Today, high-resolution diffraction experiments allow unprecedented insight into the structures of molecular crystals. Despite their usefulness, however, these experiments also face problems: hydrogen atoms are challenging to locate, and thermal effects may complicate matters. Moreover, even if the structure of a crystal is precisely known, this does not yet reveal the nature and strength of the intermolecular forces that hold it together.

中文翻译：

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平面波密度泛函理论与分子晶体相遇：热椭球和分子间相互作用

有机和无机分子化合物结晶成各种复杂的结构。他们继续激发合成方面的努力和“晶体工程”，其影响范围从基本问题到药物研究。分子固体的结构复杂性与各种分子间相互作用有关：氢键与所有方面的相互作用，卤素键和其他近期引起关注的次级键合机理（和争论）。如今，高分辨率衍射实验使人们对分子晶体的结构有了空前的洞察力。尽管它们有用，但是这些实验也面临问题：氢原子难以定位，并且热效应可能使事情复杂化。此外，即使晶体的结构是 确切地知道，这还没有揭示将其结合在一起的分子间作用力的性质和强度。