Critical thoughts on computing atom condensed Fukui functions
dc.contributor.author
dc.date.accessioned
2010-12-27T10:17:19Z
dc.date.available
2010-12-14T12:51:29Z
2010-12-27T10:17:19Z
dc.date.issued
2007
dc.identifier.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
dc.identifier.issn
0021-9606
dc.identifier.uri
dc.description.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
dc.format.mimetype
application/pdf
dc.language.iso
eng
dc.publisher
American Institute of Physics
dc.relation.isformatof
Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.2749518
dc.relation.ispartof
© Journal of Chemical Physics, 2007, vol. 127, núm. 3
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Articles publicats (D-Q)
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Tots els drets reservats
dc.subject
dc.title
Critical thoughts on computing atom condensed Fukui functions
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.identifier.doi
dc.identifier.eissn
1089-7690