Diatomic fragments, localized bonds

This weighting procedure can be illustrated in the 2-AO model of Section 8.4. In the bond-weighted approach one uses the elementary subchannels of Figure 8.16 and their partial entropy/information descriptors. The conditional entropy and mutual information quantities for these partial communication systems S(/li), / (t /) i =A,5 are also listed in the diagram. Since these row descriptors represent the IT indices per electron in the diatomic fragment, these contributions have to be multiplied by Aab = a = 2 in the corresponding resultant components and in the overall multiplicity of an effective diatomic (localized) bond. 

Up to now we have been discussing the local properties of the exchange-correlation potential as a function of the spatial coordinate r. However there are also important proi rtira of the exchange-correlation potential as a function of the particle number. In fact there are close connections between the properties as a function of the particle number and the local properties of the exchange-correlation potential. For instance the bumps in the exchange-correlation potential are closely related to the discontinuity properties of the potential as a function of the orbital occupation number [38]. For heteronuclear diatomic molecules for example there are also similar connections between the bond midpoint shape of the potential and the behavior of the potential as a function of the number of electrons transferred from one atomic fragment to another when... 

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