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晶体结构

Crystal structures.

机构信息

Department of Chemistry, Biochemistry and Pharmacy, University of Berne, Freiestrasse 12, Bern, CH-3012, Switzerland.

出版信息

Acta Crystallogr B Struct Sci Cryst Eng Mater. 2022 Jun 1;78(Pt 3 Pt 1):283-289. doi: 10.1107/S205252062200292X. Epub 2022 May 11.

Abstract

A personal view is offered on various solved and open problems related to crystal structures: the present state of reconstructing the crystal electron density from X-ray diffraction data; characterization of atomic and molecular motion from a combination of atomic displacement parameters and quantum chemical calculations; Bragg diffraction and diffuse scattering: twins, but different; models of real (as opposed to ideal) crystal structures from diffuse scattering; exploiting unexplored neighbourhoods of crystallography to mathematics, physics and chemistry.

摘要

提供了对各种已解决和未解决的晶体结构相关问题的个人看法

目前从 X 射线衍射数据中重建晶体电子密度的状态;通过原子位移参数和量子化学计算的结合来描述原子和分子的运动;布拉格衍射和漫散射:双胞胎,却不同;从漫散射中得到真实(相对于理想)晶体结构的模型;探索晶体学中尚未开发的邻域,以应用于数学、物理和化学。

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