Université de Lorraine, CNRS, Laboratoire LPCT, 1 Boulevard Arago, F-57078, Metz, France.
Institute of Physical Chemistry and Chemical Physics, Slovak University of Technology, FCHPT SUT, Radlinského 9, SK-812 37, Bratislava, Slovakia.
Chemistry. 2018 Aug 1;24(43):10881-10905. doi: 10.1002/chem.201705952. Epub 2018 Jul 13.
Crystallography and quantum mechanics have always been tightly connected because reliable quantum mechanical models are needed to determine crystal structures. Due to this natural synergy, nowadays accurate distributions of electrons in space can be obtained from diffraction and scattering experiments. In the original definition of quantum crystallography (QCr) given by Massa, Karle and Huang, direct extraction of wavefunctions or density matrices from measured intensities of reflections or, conversely, ad hoc quantum mechanical calculations to enhance the accuracy of the crystallographic refinement are implicated. Nevertheless, many other active and emerging research areas involving quantum mechanics and scattering experiments are not covered by the original definition although they enable to observe and explain quantum phenomena as accurately and successfully as the original strategies. Therefore, we give an overview over current research that is related to a broader notion of QCr, and discuss options how QCr can evolve to become a complete and independent domain of natural sciences. The goal of this paper is to initiate discussions around QCr, but not to find a final definition of the field.
晶体学和量子力学一直紧密相连，因为需要可靠的量子力学模型来确定晶体结构。由于这种自然的协同作用，如今可以从衍射和散射实验中获得电子在空间中的精确分布。在 Massa、Karle 和 Huang 给出的量子晶体学（QCr）的原始定义中，直接从反射强度中提取波函数或密度矩阵，或者相反，进行特定的量子力学计算以提高晶体学精修的准确性，这是有暗示的。然而，尽管许多其他涉及量子力学和散射实验的活跃和新兴研究领域与原始定义没有涵盖，但它们能够像原始策略一样准确和成功地观察和解释量子现象。因此，我们概述了与更广泛的 QCr 概念相关的当前研究，并讨论了 QCr 如何发展成为自然科学的一个完整和独立的领域。本文的目的是围绕 QCr 展开讨论，但不是为了找到该领域的最终定义。
