Molecular fragments in density functional theory.
J Phys Chem A
; 110(13): 4535-7, 2006 Apr 06.
Article
em En
| MEDLINE
| ID: mdl-16571060
ABSTRACT
The second-order density functional approach to the partitioning of the molecular density of Cedillo, Chattaraj, and Parr (Int. J. Quantum Chem. 2000, 77, 403-407) is used, together with a local assumption for the function that projects the total density into its components, to show that the distribution function adopts a stockholders form, in terms of the local softness of the isolated fragments, and that the molecular Fukui function is distributed in the molecular fragments in the same proportion as the electronic density.
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Base de dados:
MEDLINE
Idioma:
En
Ano de publicação:
2006
Tipo de documento:
Article