A new method for the calculation of atomic and local hardness | Zendy

Baumer Luca | Zendy; Sala Giordano | Zendy; Sello Guido | Zendy

AI Assistant Blog Pricing

Home ZAIA Blog

Premium

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.

This content is not available in your region!

Continue researching here.

Having issues? You can contact us here

Accelerating Research