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国家自然科学基金(s20473054)

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Single-sphere model for solvent reorganization energy and its application to electron transfer
2006年
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.
ZHOU Chongwen ZHU Quan FU Kexiang LI Xiangyuan
关键词:电子转移溶剂重组能
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