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Molecular Modeling of Inorganic Compounds || Metal Ion Selectivity

✍ Scribed by Comba, Peter; Hambley, Trevor W.; Martin, Bodo

Publisher: Wiley-VCH Verlag GmbH & Co. KGaA
Year: 2009
Tongue: German
Weight: 260 KB
Edition: 3
Category: Article
ISBN: 3527317996
DOI: 10.1002/9783527628124.ch9

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✦ Synopsis

b Corrected for strain energy differences of the

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So far, we have discussed the functional form of the energy terms and the parameters used to define these potentials in a molecular mechanics program. Clearly, these are primarily responsible for the accuracy of the computed structures, strain energies and molecular vibrations. However, they are not