Patrick Bultinck, Sofie Van Damme and Andrés Cedillo Bond fukui indices: Comparison of frozen molecular orbital and finite differences through mulliken populations Journal of Computational Chemistry 34
Chemical reactions are usually accompanied by a reorganization of the chemical bonds in the molecule. Fukui functions are introduced to describe changes in chemical bonding under removal or addition of an electron using only first order density matrices. Atom-condensed Fukui functions are yielded by straightforward integration.
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