Polarization justified Fukui functions: The theory and applications for molecules
Ludwik Komorowski , Józef Lipiński , Paweł Szarek , Piotr Ordon
AbstractThe Fukui functions based on the computable local polarizability vector have been presented for a group of simple molecules. The necessary approximation for the density functional theory softness kernel has been supported by a theoretical analysis unifying and generalizing early concepts produced by the several authors. The exact relation between local polarizability vector and the derivative of the nonlocal part of the electronic potential over the electric field has been demonstrated. The resulting Fukui functions are unique and represent a reasonable refinement when compared to the classical ones that are calculated as the finite difference of the density in molecular ions. The new Fukui functions are strongly validated by their direct link to electron dipole polarizabilities that are reported experimentally and by other computational methods.
|Journal series||Journal of Chemical Physics, ISSN 0021-9606, e-ISSN 1089-7690, [1089-7690], (A 35 pkt)|
|Publication size in sheets||0.5|
|Publication indicators||= 14; = 14; : 2011 = 1.231; : 2011 = 3.333 (2) - 2011=3.238 (5)|
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