Fukui function from a gradient expansion formula, and estimate of hardness and covalent radius for an atom

Chattaraj, Pratim K.; Cedillo, Andrés; Parr, Robert G.
December 1995
Journal of Chemical Physics;12/22/1995, Vol. 103 Issue 24, p10621
Academic Journal
The Fukui function for a neutral atom is expressed as its LDA approximation plus a one-parameter gradient correction, and the resultant formula is numerically tested. Expressing hardness as a density functional involving this Fukui function, global hardness values are determined for several atoms. Estimates also are made of the covalent radii of neutral atoms. Calculated Fukui functions exhibit characteristics similar to those reported in the literature. Calculated hardnesses compare favorably with experimental values, and predicted covalent radii are in agreement with existing theoretical values and experimental data. No information other than the electron densities of the neutral species enter in the calculations. An exact nuclear cusp condition on the Fukui function is derived. © 1995 American Institute of Physics.


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