Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9590604 | Journal of Molecular Structure: THEOCHEM | 2005 | 10 Pages |
Abstract
A simplified model of the hardness kernel, η(râ,rââ²)â
δ(râârââ²), has been evaluated for the calculation of the global hardness in a series of Lewis acids and bases using the MP2 method. It is found that this simple model yields the appropriate ordering of the molecules according to their hardness values when compared to experimental available results.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Miquel Torrent-Sucarrat, Josep Maria Luis, Miquel Duran, Miquel Solà ,