ZIB

Hits per page

hit 1 - 1 | 1 hit

Sorting

Electronic Resource

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

add to mindlist on the mindlist

Details

ISSN: 1432-2234

Keywords: Electronic structure ; Bond electronegativity ; Bond hardness

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: 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.

Type of Medium: Electronic Resource

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

Permalink

Library	Location	Call Number	Volume/Issue/Year	Availability

Others were also interested in ...

Paper (German National Licenses)

Fulltext

hit 1 - 1 | 1 hit