Pair Population Analysis within AIM Theory
The Journal of Physical Chemistry A2000Vol. 104(40), pp. 9130–9135
Citations Over TimeTop 12% of 2000 papers
Abstract
The pair population analysis developed some time ago as a straightforward link between quantum chemical and classical picture of bonding was generalized by incorporating its formalism into the framework of AIM theory. A detailed numerical comparison between the results derived from the original pair population analysis and those from AIM generalization is reported. On the basis of this comparison, the reliability of both approaches is evaluated. In addition to this a numerical test of the accuracy of the Lewis electron pair model is also reported.
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