1. An effective introduction to structural crystallography using 1D Gaussian atoms
- Author
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Emily Smith, Gwyndaf Evans, and James Foadi
- Subjects
Paper ,Physics ,Anomalous scattering ,Repetition (rhetorical device) ,Solid State Physics and Materials ,Gaussian ,General Physics and Astronomy ,02 engineering and technology ,Crystal structure ,021001 nanoscience & nanotechnology ,010403 inorganic & nuclear chemistry ,Fourier series ,01 natural sciences ,0104 chemical sciences ,symbols.namesake ,Crystallography ,Fourier transform ,computational methods for structural crystallography ,symbols ,anomalous scattering ,crystallography ,0210 nano-technology - Abstract
The most important quantitative aspects of computational structural crystallography can be introduced in a satisfactory way using 1D truncated and periodic Gaussian functions to represent the atoms in a crystal lattice. This paper describes in detail and demonstrates 1D structural crystallography starting with the definition of such truncated Gaussians. The availability of the computer programme CRONE makes possible the repetition of the examples provided in the paper as well as the creation of new ones.
- Published
- 2017
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