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Atomic radii scales and electron properties deduced from the charge density

✍ Scribed by L. Fernández Pacios

Publisher
John Wiley and Sons
Year
1995
Tongue
English
Weight
861 KB
Volume
16
Category
Article
ISSN
0192-8651

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✦ Synopsis

A procedure to represent Hartree-Fock electron densities in atoms [L. Femandez Pacios, J. Comp. Chem., 14,410 (1993)l 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 distinct 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.

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