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Fukui function ground-state density

Similar to the previous caveat is the following observation the Fukui function is generally computed for an isolated reactant molecule (using one of the approximations from Sect. 4). When the reactant is placed into solution, however, the external potential felt by the molecule changes, and both the ground-state density and the Fukui function can be expected to differ appreciably from their values in vacuo. Viewed in this context, it is... [Pg.200]

Senet, P. (1996). NonUnear electronic responses, Fukui functions and hardnesses as functionals of the ground-state electronic density. J. Chem. Phys. 105,6471-6490. [Pg.361]

A final set of reactivity indices constitute the so-called nuclear reactivity indices. As can be seen from eqn (26), the Fukui function measures the electron density response due to the change of the number of electrons of the system. However, despite the fact that the electron density determines all ground state properties of an atomic or a molecular system, the response of the nuelei due to this perturbation remains unknown a reponse kernel is needed to translate electron density changes in external potential changes. Cohen et at. circumvented this problem by introducing a nuclear Fukui function, which they defined as the Hellmann-Feynman force F acting on the nuclei due to a perturbation in the number of electrons at a constant external potential ... [Pg.70]


See other pages where Fukui function ground-state density is mentioned: [Pg.119]    [Pg.144]    [Pg.177]    [Pg.347]    [Pg.445]    [Pg.208]    [Pg.139]    [Pg.106]    [Pg.106]    [Pg.261]    [Pg.91]    [Pg.104]   
See also in sourсe #XX -- [ Pg.257 ]




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Ground-state density

State density

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