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

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

2012-02-26

arxiv.org/abs/1202.5764v1

Physics

Chemical Physics

8 pages, 3 figures

Scientific paper

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.

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