Effect of discontinuities in Kohn-Sham-based chemical reactivity theory

Maria Hellgren*, E. K.U. Gross

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

13 Scopus citations

Abstract

We provide a new derivation of a formula for the Fukui function of density functional chemical reactivity theory which incorporates the discontinuities in the Kohn-Sham reference system. Orbital relaxations are described in terms of the exchange-correlation (XC) kernel, i.e., the derivative of the XC potential with respect to the density and it is shown that in order to correctly measure the reactivity toward a nucleophilic reagent a discontinuity of the XC kernel has to be taken into account. The importance of this finding is illustrated in model molecular systems.

Original languageAmerican English
Article number114102
JournalJournal of Chemical Physics
Volume136
Issue number11
DOIs
StatePublished - 21 Mar 2012
Externally publishedYes

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