Atomic Fukui function indices and local softness ab initio

The complete and original calculation scheme beyond the finite difference approximation, for the atomic (and orbital) Fukui function (FF) indices is proposed. The method explores an expansion for derivatives of LCAO coefficients, ∂C/∂N=CU. The separation scheme for the U matrix has been elaborated a...

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Published in:The Journal of chemical physics 1998-10, Vol.109 (13), p.5203-5211
Main Authors: Balawender, Robert, Komorowski, Ludwik
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Language:English
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description The complete and original calculation scheme beyond the finite difference approximation, for the atomic (and orbital) Fukui function (FF) indices is proposed. The method explores an expansion for derivatives of LCAO coefficients, ∂C/∂N=CU. The separation scheme for the U matrix has been elaborated at the ab initio level. Nucleophilic and electrophilic FF indices, as well as atomic softness, have been derived from the standard result of SCF HF ab initio calculations. The indices reproduce two effects; the change in orbital occupancy and the relaxation of the electronic system. The molecular hardness (softness) provided by this scheme explicitly includes these two effects.
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title Atomic Fukui function indices and local softness ab initio
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