Publication
Title
Critical thoughts on computing atom condensed Fukui functions
Author
Abstract
Different procedures to obtain atom condensed Fukui functions are described. It is shown how the resulting values may differ depending on the exact approach to atom condensed Fukui functions. The condensed Fukui function can be computed using either the fragment of molecular response approach or the response of molecular fragment approach. The two approaches are nonequivalent; only the latter approach corresponds in general with a population difference expression. The Mulliken approach does not depend on the approach taken but has some computational drawbacks. The different resulting expressions are tested for a wide set of molecules. In practice one must make seemingly arbitrary choices about how to compute condensed Fukui functions, which suggests questioning the role of these indicators in conceptual density-functional theory.
Language
English
Source (journal)
The journal of chemical physics. - New York, N.Y.
Publication
New York, N.Y. : 2007
ISSN
0021-9606
Volume/pages
127:3(2007), p. 034102,1-034102,11
ISI
000248194300004
Full text (Publisher's DOI)
UAntwerpen
Faculty/Department
Research group
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
E-info
Web of Science
Record
Identification
Creation 16.01.2009
Last edited 17.06.2017
To cite this reference