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Updated: Oct 1, 2026

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
Published on: June 7, 2018
Wavefunctions derived from experiment. IV. Investigation of the crystal environment of ammonia
Ian Bytheway1, Daniel J Grimwood, Brian N Figgis
1Chemistry, School of Biomedical and Chemical Sciences, The University of Western Australia, 35 Stirling Hwy, Crawley, WA 6009, Australia.
Abstract:
Constrained Hartree-Fock calculations have been performed to obtain wavefunctions that reproduce experimental X-ray structure-factor magnitudes for crystalline NH3 to within the limits of experimental error. Different model densities using both a single molecule and clusters of NH3 in the calculation of X-ray structure-factor magnitudes have been examined. The effects of the crystalline lattice on the experimental wavefunction of the NH3 unit can be reproducibly recovered. The construction of structure-factor magnitudes based on normally distributed random perturbations of the experimental values has also been used to gauge the accuracy of integrated atomic properties obtained from the wavefunctions, the point at which the constraint procedure should be terminated, and the approximate error in the experimental sigma(k) values.
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