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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

Version of Record online: 12 AUG 2013 | DOI: 10.1002/jcc.23405

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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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