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Bivariate Electronegativity-Chemical Hardness Relationship

Emplo5dng the Kohn-Sham equation for the (reactivity) equalized chemical potential (minus electronegativity) eigenvalue, among atomic or molecular one-electronic orbitals, recalling for instance (3.65) and (3.298)-(3.300), [Pg.344]

For proper characterization of the chemical systems the quantum Ehrenfest version of the fundamental Newtonian law, linking the observed force with the minus of the potential gradient F = -VF, is here written for chemical reactions modeled throughout the charge transfer along the reaction path (Putz, 2008a)  [Pg.344]

combining the last two equations projected on the reaction path we successively obtain  [Pg.344]

At this point, taking for the natural differential the finite correspondence in what regarding the chemical potential formal (absolute) definition. [Pg.344]

The remaining issue is to identify the chemical-potential related force meaning in above equation. In this respect, by considering recognizing the electronegativity-chemical potential relationship, we have that the electronegativity energy equation becomes  [Pg.345]


See other pages where Bivariate Electronegativity-Chemical Hardness Relationship is mentioned: [Pg.344]    [Pg.344]    [Pg.377]   


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