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
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