Negative and Infinite Fukui Functions: The Role of Diagonal Dominance in the Hardness Matrix |
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| Authors: | Patrick Bultinck Ramon Carbó-Dorca |
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| Institution: | (1) Department of Inorganic and Physical Chemistry, Ghent University, Krijgslaan 281 (S-3), B-9000 Gent, Belgium;(2) Institute of Computational Chemistry, University of Girona, Campus Montilivi, 17071 Girona Catalonia, Spain |
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| Abstract: | The possible genesis of negative atom condensed Fukui functions is discussed based on hardness kernel matrix relationships. The recent hypothesis that diagonal dominance of the hardness matrix is a requirement for positive Fukui functions is proven, and general considerations also predict the possibility of regions with numerically unstable Fukui functions, including discontinuities. |
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| Keywords: | electronegativity equalization method Fukui function hardness conceptual DFT |
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