Abstract
A number of two-dimensional potential-energy surfaces are calculated for the hydrogen atom transfer in a fluorene–acridine system at different distances between the reactants. An optimum reactant configuration, at which the potential barrier for chemical reactions is minimum, is found. The corresponding reactant reorganization energy is computed and its importance to the rate constant determination is shown. Effect of various promoting vibrations (translational, librational, intramolecular) on the rate constant and its temperature dependence is analyzed. Theory is compared to the literature and experimental data and good agreement is obtained.
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