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Hardness, Softness, and the Fukui Function in the Electronic Theory of Metals and Catalysis

✍ Scribed by Weitao Yang and Robert G. Parr


Book ID
123632306
Publisher
National Academy of Sciences
Year
1985
Tongue
English
Weight
506 KB
Volume
82
Category
Article
ISSN
0027-8424

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## Abstract An approximated hardness kernel, which includes the second derivative with respect to the density of the kinetic energy, the electron–electron coulomb repulsion, and the exchange density functionals, has been tested for the calculation of the global hardness. The results obtained for a