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Force field study op some hexahalide ions

✍ Scribed by R. Namasivayam; K. Kannan


Publisher
Wiley (John Wiley & Sons)
Year
2010
Weight
249 KB
Volume
88
Category
Article
ISSN
0037-9646

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A molecular mechanics force field for studying some beta-lactams was developed from ab initio and experimental data. The optimized parameters allowed accurate calculation of the geometries of both the compounds on which the parametrization was based and others on which the validity of the prediction