Kohn-Sham theory electronegativity

Bartolotti LJ (1987) Absolute Electronegatives as Determined from Kohn-Sham Theory. 66 27-40... 

Gazquez JL, Vela A, Galvan M (1987) Fukui Function, Electronegativity and Hardness in the Kohn-Sham Theory. 66 79-98... 

Bartolotti, L. J. Absolute Electronegativities as Determined frOm Kohn-Sham Theory. Vol. 66, pp. 27-40. 

As we have already observed above, within the hardness (interaction) representation (see Tables 1, 3) the FF indices provide important weighting factors in combination formulas which express the global CS and potentials in terms of the local properties, relevant for the resolution in question. The FF expressions from the EE equations are invalid in the MO resolution, since no equalization of the orbital potentials can take place, due to obvious constraints on the MO occupations in the Hartree-Fock (HF) theory [61]. Moreover, standard chain-rule transformations of derivatives are not applicable in the MO resolution since some of the derivatives involved are not properly defined. Various approaches to the local FF, f(f), have been proposed e.g., those expressing f(f), in terms of the frontier orbital densities [11, 25], or the spin densities [38]. Also the finite difference estimates of the chemical potential (electronegativity) and hardness have been proposed in the MO and Kohn-Sham theories for various electron configurations [10, 11, 19, 52, 61b, 62, 63]. 

Bartolotti, L. J. (1987). Absolute electronegativities as determined from Kohn-Sham theory. Structure and Bonding 66,27-40. 

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