ZIB

Treffer pro Seite

Treffer 1 - 1 | 1 Treffer

Sortierung

Digitale Medien

Toward a semiempirical density functional theory of chemical binding (1987)

Ghosh, Swapan K. ; Parr, Robert G.

Springer

Theoretical chemistry accounts 72 (1987), S. 379-391

zur Merkliste hinzufügen auf der Merkliste

Details

ISSN: 1432-2234

Schlagwort(e): Electronic structure ; Bond electronegativity ; Bond hardness

Quelle: Springer Online Journal Archives 1860-2000

Thema: Chemie und Pharmazie

Notizen: Abstract The new ideas ofbond electronegativity andbond hardness are introduced, and a semiempirical density functional approach to the theory of molecular electronic structure and chemical binding is outlined. There result effective electronegativity equalization procedures that permit calculation of binding energies as well as partial charges. By a modelling of the bond electronegativity and bond hardness, a density functional interpretation of earlier bond charge models is established. Some numerical results are given for diatomic molecules.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF01192230

Permalink

Bibliothek	Standort	Signatur	Band/Heft/Jahr	Verfügbarkeit

Andere fanden auch interessant ...

Artikel (Nationallizenzen)

Volltext

Treffer 1 - 1 | 1 Treffer