Single-sphere model for solvent reorganization energy and its application to electron transfer

In this work, the authors give detailed deductions and develop the single-sphere model of solvent reorganization energy in electron transfer with point dipole approximation. At the level of DFT/6- 31 G**, the electron transfer between 7,7,8,8-tet-racyanoquinodimethane and its anion has been investigated. Using the novel single-sphere model, the authors evaluate the solvent reorganization energy of this system, and the computational result proves rational in comparison with the experimental estimations.