Ítem
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Bultinck, Patrick
Fias, Stijn Van Alsenoy, Christian Ayers, Paul W. Carbó-Dorca, Ramon |
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| 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 | |
| http://hdl.handle.net/2072/101671 | |
| eng | |
| American Institute of Physics | |
| Tots els drets reservats | |
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Cinètica química
Dinàmica molecular Fukui, Funcions de Funcional de densitat, Teoria del Chemical kinetics Chemical reactions Density functionals Fukui functions Molecular dynamics Reaccions químiques |
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| Critical thoughts on computing atom condensed Fukui functions | |
| info:eu-repo/semantics/article | |
| Recercat |
