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Simple Analytical Representation of Atomic Electron Charge Densities, Electrostatic Potentials, and Local Exchange Potentials

F. Pacios
Journal / Anthology

Journal of Physical Chemistry
Year: 1992
Volume: 96
Page range: 7294-7301

A procedure presented before (Pacios, L.F. J. Phys. Chem 1991, 95, 10653) to represent atomic electron charge densities p(r) and electrostatic potentials is here generalized to include also local exchange potentials and extended to cover main-group elements up to krypton. Based on physically suitable simple functions to describe p(r), a method to represent atomic potentials explicitly treating the classical (electrostatic) and quantum (exchange) parts is developed. The corresponding parameters for main-group atoms H-Kr are given, and the reliability of the whole model is discussed.

*Science > Chemistry