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Single-sphere model for solvent reor

時(shí)間:2023-04-28 19:20:33 數(shù)理化學(xué)論文 我要投稿
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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-tetracyanoquinodimethane 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.

作 者: ZHOU Chongwen ZHU Quan FU Kexiang LI Xiangyuan   作者單位: College of Chemical Engineering, Sichuan University, Chengdu 611065, China  刊 名: 科學(xué)通報(bào)(英文版)  SCI 英文刊名: CHINESE SCIENCE BULLETIN  年,卷(期): 2006 51(8)  分類號(hào): O6  關(guān)鍵詞: nonequilibrium solvation   electron transfer   solvent reorganization energy   single-sphere model  

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