Approaches to modelling thermal diffuse scattering in triglycine sulfate, (NH2CH2COOH)3·H2SO 4

J. M. Hudspeth*, D. J. Goossens, T. R. Welberry

*Corresponding author for this work

    Research output: Contribution to journalArticlepeer-review

    6 Citations (Scopus)

    Abstract

    The thermal diffuse scattering in triglycine sulfate, (NH2CH2COOH) 3·H2SO4, has been modelled by treating the intermolecular interactions that give rise to the correlated atomic displacements like Hooke's law springs. To limit the number of variables in the model, the force constants for the interactions were parameterized in a number of ways, the most successful of which was an empirical interaction potential using an exponential function of the interatomic separations.

    Original languageEnglish
    Pages (from-to)544-551
    Number of pages8
    JournalJournal of Applied Crystallography
    Volume47
    Issue number2
    DOIs
    Publication statusPublished - Apr 2014

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