Effect of discontinuities in Kohn-Sham-based chemical reactivity theory
Chemical Physics
2015-06-04 v1
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.
Keywords
Cite
@article{arxiv.1202.5764,
title = {Effect of discontinuities in Kohn-Sham-based chemical reactivity theory},
author = {M. Hellgren and E. K. U. Gross},
journal= {arXiv preprint arXiv:1202.5764},
year = {2015}
}
Comments
8 pages, 3 figures