Prediction of molecular crystal structures by Monte Carlo simulated annealing without reference to diffraction data
✍ Scribed by Robert J. Gdanitz
- Publisher
- Elsevier Science
- Year
- 1992
- Tongue
- English
- Weight
- 354 KB
- Volume
- 190
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
The first ab initio method to predict crystal structures is presented. The packing problem is solved by attempting to find the global minimum of the potential energy function of the crystal, using Monte Carlo simulated annealing. To prevent the crystal from evaporating at high temperatures, the parameters which govern the spatial extension of the crystal (e.g. a, b, and c) are optimized for each Monte Carlo-trial configuration. Without anticipation of symmetry, the crystal structures of hexamethylbenzene and ethene are predicted to an accuracy of better than 0.02 A and 0.1 o, when compared to the optimized experimental structure.