ISSN:
0192-8651
Keywords:
density functional theory
;
electron density
;
shell structure
;
Fukui function
;
atomic hardnesses
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
An approximation to the Fukui function in atoms recently proposed in the form of a gradient correction to the local density approximation expression is here investigated. The spatial behavior of this function is analyzed, focusing on the gradient correction term. Physical information on the shell structure of atoms is shown to be conveyed by the radial distribution of that term. The analytically modeled densities (AMD) procedure is also implemented, and global atomic hardnesses are calculated with Hartree-Fock and AMD representations of atomic electron densities. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 488-503, 1998
Additional Material:
10 Ill.
Type of Medium:
Electronic Resource
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