Article | REF: AF6230 V1

Unified outlook on molecule reactivity and chemical reactions

Author: Alejandro TORO-LABBÉ

Publication date: January 10, 2011

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2. DFT theory of chemical reactivity

In DFT, the energy of a system with N electrons subjected to an external field u (r ) due to the nuclei that keeps the electrons in a region of space can be written as a function of N and a functional of u (r ) :

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DFT theory of chemical reactivity