Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 122, Issue 9, Pages 2010-2018Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ja9924039
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The fundamental principles of density functional theory are applied to achieve a better understanding of Various theoretical tools for describing chemical reactivity. Emphasis is given to the Fukui function, the central site restetivity index of density functional theory, which is approached through its own variational principle. A maximum hardness principle is then developed and discussed. To make contact with an earlier proof of a maximum hardness principle, changes in chemical potential are considered.
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