PREDICTION OF CRYSTAL-STRUCTURES

Authors
SCHMIDT MU ENGLERT U
Citation
Mu. Schmidt et U. Englert, PREDICTION OF CRYSTAL-STRUCTURES, Journal of the Chemical Society. Dalton transactions, (10), 1996, pp. 2077-2082
Citations number
45
Categorie Soggetti
Chemistry Inorganic & Nuclear
Journal title
Journal of the Chemical Society. Dalton transactions → ACNP
ISSN journal
03009246
Issue
10
Year of publication
1996
Pages
2077 - 2082
Database
ISI
SICI code
0300-9246(1996):10<2077:POC>2.0.ZU;2-W
Abstract
The atom-atom potential method has been demonstrated to quantify inter molecular interactions in molecular crystals of organometallic compoun ds. A sufficiently general minimization program with a robust steepest -descent algorithm has been used successfully to show that experimenta lly determined crystal structures correspond to energy minima. The alg orithm may be used to predict hitherto unknown crystal structures star ting from random packings.