A naïve geometrical perspective of Fukui functions: definition of Fukui function skew symmetric matrices described on density function sets

DOI10.1007/S10910-012-0120-9MaRDI QIDQ1945540zbMATH OpenOpenAlexWikidataFDO

Authors R. Carbó-Dorca

Publication date 8 April 2013

Published in Journal of Mathematical Chemistry (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1007/s10910-012-0120-9

zbMATH Keywords

density functions (DF)Fukui functionsionic states DF setsMO shape functionsorigin shift of a DF setquantum similarity

Mathematics Subject Classification ID

Molecular physics (81V55) Computational density functional analysis in statistical mechanics (82M36)

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(8)

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• A mathematical discussion on density and shape functions, vector semispaces and related questions
• Mathematical aspects of the LCAO MO first order density function. V: Centroid shifting of MO shape functions basis set, properties and applications
• Why is the dual descriptor a more accurate local reactivity descriptor than Fukui functions?
• Particle coordinates and discrete molecular description: a geometric point of view on a twofold dimensionality environment
• Variational principle, Hohenberg-Kohn theorem, and density function origin shifts
• Completely soft molecular electrostatic potentials (CoSMEP) and total density functions
• Recognition of the electrophilic and nucleophilic centers in molecules via the radical charge transfer Fukui function

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