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Atomic Radii Scales and Electron Properties Deduced from the Charge Density

L. Pacios
Journal / Anthology

Journal of Computational Chemistry
Year: 1995
Volume: 16
Issue: 2
Page range: 133-145

A procedure to represent Hartree-Fock electron densities in atoms [L. Fernandez Pacios, J. Comp. Chem., 14, 410 (1993)] defines p(r) as a reduced expansion of exponential functions. These analytically modeled densities (AMDs) are used in this article to develop a simple computational procedure for analyzing different atomic radii scales implemented in the commercial software system Mathematica. The analysis is focused on the physical information associated to a given atomic radius as deduced from calculations depending on p(r). The amount of electron charge contained in the sphere of the given radius as well as the disticnt contributions to the potential energy integrated up to that radius are obtained within the AMD formulation for main-group atoms H-Kr. The ASCII file needed to run the procedure within Mathematica is also presented.

*Science > Chemistry