An effective introduction to structural crystallography using 1D Gaussian atoms

DOI: 10.1088/1361-6404/aa8188

Authors: Emily Smith (Gonville and Caius College, Cambridge) , Gwyndaf Evans (Diamond Light Source) , James Foadi (Diamond Light Source)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: European Journal Of Physics , VOL 38

State: Published (Approved)
Published: November 2017

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.

Journal Keywords: crystallography; Fourier series; Fourier transform; anomalous scattering; computational methods for structural crystallography

Subject Areas: Physics


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