Acta Phys. -Chim. Sin. ›› 1986, Vol. 2 ›› Issue (02): 110 -118 .doi: 10.3866/PKU.WHXB19860203

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STUDY OF SOLVATION OF MONATOMIC IONS
Ⅱ. THEORETICAL CALCULATION OF GIBBS FREE ENERGY OF SOLVATION IN PROTIC AND DIPOLAR APROTIC SOLVENTS

Zhang Youmin; Zhao Xinsheng   

  1. Chemistry Department. Peking University, Beijing
  • Received:1984-10-20 Revised:1985-03-11 Published:1986-04-15

Abstract: An approach of theoretical calculation of Cibbs Free Energy of ionic solvation has been proposed. A new treatment of electrostatic interaction between ion and solvent molecules located in the first solvation layer has been shown. Contribution of solute-solvent interaction to energy calcuiation has been considered. Born equation was used in the calculation of electrostatic energy out of the first solva- tion layer. Scaled particle theory was used for non-electrostatic interactions. Re- pulsion energy was estimated by the formula given by F. H. Lee and Y. K. Tai. Calculations of various kinds of ions in H_2O, DMF and PC are in good agreement with experimental values.