Effectively unpaired electrons

Combining Eqs. (8.23) and (8.22) and using the effectively unpaired electron density introduced by Takatsuka [129],... 

Now, we look again at the above hole-particle analysis by invoking another currently used approach. It is based on the quantum chemical notion termed frequently effectively unpaired electrons [58-60]. The very idea of such odd electrons was... 

The effective unpaired electron densities and total number of effectively unpaired electrons (Au) were computed [39-41]. To avoid overemphasizing the contribution of the natural orbitals (NOs) that are nearly occupied or nearly unoccupied, we chose to use the nonlinear model suggested in [41] where iVu is given by... 

Effectively Unpaired Electrons for Singlet States From Diatomics to Graphene Nanoclusters... 

The initial intent of this chapter was to provide a broad overview and a critical assessment of various trends in the theory of effectively unpaired electrons. In the process of preparing the manuscripts some accents were shifted, and we would unavoidably restrict ourselves to a narrow set of issues and examples for discussion. For instance, we only slightly touched on the electron unpairing analysis in stmctures with a spatial separation of molecular subunits. These are bichromophore systems, molecular dimers and complexes, radical and ion-radical pairs, etc. The recent papers [77, 78, 125] are dedicated just to these problems. Besides, many interesting systems, e.g., semiconductor quantum dots, fell beyond the scope of this review. Indeed, many-electron aspects of the multiple exciton generation (MEG) in quantum dots are closely related to the EUE theory, but only circumstantial evidence about EUE effects in MEG can be found in the current literature [127, 128]. 

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