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Extended electron distributions applied to the molecular mechanics of some intermolecular interactions

✍ Scribed by J. G. Vinter

Book ID
104631112
Publisher
Springer Netherlands
Year
1994
Tongue
English
Weight
918 KB
Volume
8
Category
Article
ISSN
0920-654X

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✦ Synopsis

Extended electron distributions (XEDs) have been added to the molecular mechanics Coulombic term and applied to a selection of intermolecular interactions. The results from this approach have been compared with the commonly used atom-centred charges and more rigorous AM 1-derived natural atom orbital point densities. The use of XEDs generally improves the simulation of experimental and ab initio results over the other two charge allocations and corrects geometries in those cases for which the others yield wrong results.

Atom type XED type 31d length 32d length 34d length 35d length 31e charge 32e charge 34e charge 35e charge 2 0.470

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