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| 1 | One approach to calculating the solvent reorganization energy of intramolecular electron transfer显示文摘On the basis of the electromagnetic field theory and the spherical cavity approximation, the expressions ofGibbs free energies under equilibrium and non-equilibrium solvation conditions are obtained by solving the electrostatic potential equations with boundary conditions. The surface charges produced by the orientational polarization of equi-librium solvation are taken fixed in the case of non-equilibrium situation, for the slow-response of the orientational polarization to electron transfer of the solvent molecules. Anew expression of solvent reorganization energy has beenobtained and this method is applied to the electron transfer systems, NO+/NO, NO2+/NO2, and NO2+/NO. The solvent reorganization energies have been evaluated. | FU Kexiang1,2, LI Xiangyuan1, ZHU Quan1 & LU Shenzhuang1 1. College of Chemical Engineering, Sichuan University, Chengdu 610065, China 2. College of Physics, Sichuan University, Chengdu 610064, China Correspondence should be addressed to Li Xiangyuan (e-mail: xyli@scu.edu.cn) | 2003 | Chinese Science Bulletin2003，48，1： | 1 |
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