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Critical thoughts on computing atom condensed Fukui functions

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

© Journal of Chemical Physics, 2007, vol. 127, núm. 3

American Institute of Physics

Author: Bultinck, Patrick
Fias, Stijn
Alsenoy, Christian van
Ayers, Paul W.
Carbó-Dorca, Ramon
Date: 2007
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
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Citation: Bultinck, Patrick, Fias, Stijn, Van Alsenoy, Christian, Ayers, Paul W., i Carbó-Dorca, Ramon (2007). Critical thoughts on computing atom condensed Fukui functions. Journal of Chemical Physics 127 (3), 034102. Recuperat 27 desembre 2010, a http://jcp.aip.org/resource/1/jcpsa6/v127/i3/p034102_s1
ISSN: 0021-9606 (versió paper)
1089-7690 (versió electrònica)
Document access: http://hdl.handle.net/10256/3197
Language: eng
Publisher: American Institute of Physics
Collection: Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.2749518
Articles publicats (D-Q)
Is part of: © Journal of Chemical Physics, 2007, vol. 127, núm. 3
Rights: Tots els drets reservats
Subject: Cinètica química
Dinàmica molecular
Fukui, Funcions de
Funcional de densitat, Teoria del
Chemical kinetics
Chemical reactions
Density functionals
Fukui functions
Molecular dynamics
Reaccions químiques
Title: Critical thoughts on computing atom condensed Fukui functions
Type: info:eu-repo/semantics/article
Repository: DUGiDocs

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