Acta Phys. -Chim. Sin. ›› 2005, Vol. 21 ›› Issue (08): 829-833.doi: 10.3866/PKU.WHXB20050802

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New SCRF Method for Solvent Reorganization Calculation in Electron Transfer

MA Jian-yi; LI Juan-qin; HE Rong-xing; FU Ke-xiang; LI Xiang-yuan   

  1. College of Chemical Engineering, Sichuan University, Chengdu 610065;College of Physics, Sichuan University, Chengdu 610065
  • Received:2004-12-20 Revised:2005-03-07 Published:2005-08-15
  • Contact: LI Xiang-yuan E-mail:xyli@scu.edu.cn

Abstract: Base on the nonequilibrium solvation theory, the numerical calculation formulas for the conductor-like-screening-model (COSMO) have been established. Some new routines have been coded and added into the COSMO module in HONDO99 package, and accordingly the solvent reorganization energy has been evaluated for electron transfer in the radical cations [(CH2)2C]+—(CH2)n—C(CH2)2(n=1~13).The numerical results indicate a good linear relationship between the reorganization energy and the reciprocal of the electron transfer distance. According to the numerical results, the sphere radius of the donor (or acceptor) has been fitted with the novel two-sphere model. The value is consistent with that by other methods.

Key words: Nonequilibrium solvation, Electron transfer, Numerical calculation, Solvent reorganization energy, Two-sphere model