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A new method for the calculation of atomic and local hardness
Author(s) -
Baumer Luca,
Sala Giordano,
Sello Guido
Publication year - 1990
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540110604
Subject(s) - electronegativity , atomic radius , atomic number , atomic theory , atomic physics , materials science , atomic model , atomic energy , physics , quantum mechanics , philosophy , epistemology , agency (philosophy) , electron
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.