Abstract
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 azelaic acid, HMTA. The technique is capable of giving insight into modes of vibration within molecules and correlated motions between molecules.
Original language | English |
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Pages (from-to) | 387-390 |
Number of pages | 4 |
Journal | Computer Physics Communications |
Volume | 142 |
Issue number | 1-3 |
DOIs | |
Publication status | Published - 15 Dec 2001 |
Event | Conference on Computational Physics (CCP'2000) - Gold Coast, Qld., Australia Duration: 3 Dec 2000 → 8 Dec 2000 |