Data di Pubblicazione:
1990
Citazione:
A new method for the calculation of atomic and local hardness / L. Baumer, G. Sala, G. Sello. - In: JOURNAL OF COMPUTATIONAL CHEMISTRY. - ISSN 0192-8651. - 11:6(1990), pp. 694-699.
Abstract:
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.
Tipologia IRIS:
01 - Articolo su periodico
Elenco autori:
L. Baumer, G. Sala, G. Sello
Link alla scheda completa: