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Approximate molecular electrostatic potentials from semiempirical wavefunctions

✍ Scribed by Krack, Matthias; K�ster, Andreas M.; Jug, Karl

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
604 KB
Volume
18
Category
Article
ISSN
0192-8651

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✦ Synopsis

Approximate molecular electrostatic potentials MESPs are

Ž

. calculated with the asymptotic density model ADM on the basis of semiempirical wavefunctions generated by the SINDO1 method. The approximate MESP is adjusted to obtain good agreement with the exact MESP from 6-31G* ab initio calculations for small molecules. This form of the MESP is used for the study of the reactivity of small and medium size silicon clusters with 5 to 45 atoms. Special attention is given to the reactivity of various Si 45 structures proposed in the literature.

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