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Journal of the Mexican Chemical Society

Print version ISSN 1870-249X


SAGAR, Robin P.  and  HO, Minhhuy. Shannon Entropies of Atomic Basins and Electron Correlation Effects. J. Mex. Chem. Soc [online]. 2008, vol.52, n.1, pp.60-66. 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.

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