Journal of the Mexican Chemical Society
Print version ISSN 1870-249X
Electron correlation effects on atomic basin populations of AIM theory and the resulting de/localization of the basin charge and momentum densities, as measured by local Shannon entropies and basin kinetic energies, are discussed for a series of ten- , fourteen- and eighteen-electron molecules. These results are related to the nature of the chemical environment. Correlation effects on global Shannon entropies and kinetic energies are also examined.
Keywords : Shannon entropy; charge density; momentum density; electron correlation; AIM basin.