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A new approach to the definition of the effective atomic-charge calculated from molecular wavefunctions

✍ Scribed by R.G.A.R. MacLagan

Publisher: Elsevier Science
Year: 1971
Tongue: English
Weight: 287 KB
Volume: 8
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(71)80591-2

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✦ Synopsis

The partitioning of the geometric space of a molecule rather thanthe function space of the orbital basis set, as the starting point for the definition of effective atomic charges is Investigated. Numbers obtained for some simple diatonic molecules using lpotentialV and 'force' criteria are reported and compared with those obtained using other definition&. A 'force' criterion with shiekiing correction appears to be a useful definition.

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