Endoergicity, defined

In the projection operator formalism, which leads to a rigorous basis for the optical potential, the absorptive imaginary part is associated with transitions out of the elastic channel from which no return occurs. Whereas Pgl transitions are in this category, excitation transfer (ET) transitions are not, since return ( virtual excitation ) can occur during the ET collision. In the event that a localized avoided curve crossing with one other state dominates the inelastic process (expected for many endoergic transfers), the total absorption probability (opacity) can still be defined ... 

A. The exoergicity of the reaction is defined as the change in energy between the ground state of the reactants and that of the products. Why is the H + D2 (v = 0) D + HD just a shade endoergic Much of our understanding of isotope... 

SOMO and LUMO orbitals are corresponding to an / and tt, respectively, pointing out again the validity of this approach. Hence, by using this very simple method someone can define very quickly if the SET step corresponds to an endoergic or to exothermic. In the first case, the use of computationally heavy methods as multi-reference one is essential, as it influences the whole reaction process as much as the subsequent bimetallic reactivity. For the second case, where the SET step is just favorable (coordination induced SET and exothermic SET) so that it is the subsequent bimetallic reactivity that is crucial there is no need for extra theoretical investigation. Einally, this method, which is simple to handle, appears to be powerful to predict the reduction ability of lanthanide(II) complexes allowing someone to proceed safely on the reactivity computational studies. 

Notice that is the classical endoergicity 3nd AEq is quantal ground-state endoergicity. It is also convenient to define the conventional-transition-state-theory approximation to the barrier height of the vibrationally adiabatic ground-state potential energy... 

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