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A new method for the calculation of atomic and local hardness

✍ Scribed by Luca Baumer; Giordano Sala; Guido Sello

Publisher
John Wiley and Sons
Year
1990
Tongue
English
Weight
528 KB
Volume
11
Category
Article
ISSN
0192-8651

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✦ Synopsis

The relationships between atomic hardness, atomic electronegativity, and electronic energy are considered and emphasized. A new method for calculating atomic hardness is described. The concept of local hardness is quantified through the calculation of a new variable named alfahardness. Atomic hardness and alfahardness are used for the calculation of both the mean molecular and local properties. The results obtained are discussed and a comparison made with the analogous quantities presented by Pearson. An algorithm has been realized and transformed into a computer routine for use within a CAOS program.

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