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Monte Carlo study of disorder in HMTA

Goossens, Darren; Welberry, Thomas


We investigate disordered solids by automated fitting of a Monte Carlo simulation of a crystal to observed single-crystal diffuse X-ray scattering. This method has been extended to the study of crystals of relatively large organic molecules by using a z-matrix to describe the molecules. This allows exploration of motions within molecules. We refer to the correlated thermal motion observed in benzil, and to the occupational and thermal disorder in the 1:1 adduct of hexamethylenetetramine and...[Show more]

CollectionsANU Research Publications
Date published: 2001
Type: Journal article
Source: Computer Physics Communications
DOI: 10.1016/S0010-4655(01)00389-7


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