Wavefunctions derived from experiment. IV. Investigation of the crystal environment of ammonia

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 calculatio...

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Bibliographic Details
Published in:Acta crystallographica. Section A, Foundations of crystallography Foundations of crystallography, 2002-05, Vol.58 (3), p.244-251
Main Authors: Bytheway, Ian, Grimwood, Daniel J., Figgis, Brian N., Chandler, Graham S., Jayatilaka, Dylan
Format: Article
Language:English
Subjects:
ammonia
Condensed matter: structure, mechanical and thermal properties
Exact sciences and technology
Physics
Single-crystal and powder diffraction
Structure of solids and liquids
crystallography
wavefunctions
X-ray diffraction and scattering
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Summary: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 values.
ISSN:0108-7673
1600-5724
DOI:10.1107/S0108767302001381