Title
Molecular fragments in density functional theory
Date Issued
06 April 2006
Access level
metadata only access
Resource Type
journal article
Author(s)
Instituto Mexicano del Petróleo
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. © 2006 American Chemical Society.
Start page
4535
End page
4537
Volume
110
Issue
13
Language
English
OCDE Knowledge area
Química física
Scopus EID
2-s2.0-33646367180
Source
Journal of Physical Chemistry A
ISSN of the container
10895639
Sources of information:
Directorio de Producción Científica
Scopus