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Approaches to modelling thermal diffuse scattering in triglycine sulfate, (NH 2 CH 2 COOH) 3 ·H 2 SO 4
Author(s) -
Hudspeth J. M.,
Goossens D. J.,
Welberry T. R.
Publication year - 2014
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s1600576713034547
Subject(s) - triglycine sulfate , chemistry , intermolecular force , scattering , thermal , exponential function , parameterized complexity , function (biology) , sulfate , thermodynamics , molecular physics , crystallography , atomic physics , physics , quantum mechanics , molecule , mathematical analysis , mathematics , organic chemistry , combinatorics , evolutionary biology , biology , dielectric , ferroelectricity
The thermal diffuse scattering in triglycine sulfate, (NH 2 CH 2 COOH) 3 ·H 2 SO 4 , 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.