物理化学学报 >> 1986, Vol. 2 >> Issue (02): 110-118.doi: 10.3866/PKU.WHXB19860203

研究论文 上一篇    下一篇

单原子离子溶剂化的研究
Ⅱ. 离子溶剂化吉布斯自由能的理论计算

张有民; 赵新生   

  1. 北京大学化学系
  • 收稿日期:1984-10-20 修回日期:1985-03-11 发布日期:1986-04-15

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

摘要: 本文采用单层结构模型的思想, 吸取Born模型的优点, 提出一种新的处理离子与第一溶剂化层溶剂分子间相互作用的方法。所得到的离子溶剂化吉布斯自由能的计算公式考虑了离子-溶剂相互作用能、离子内能和溶剂分子间相互作用能的贡献。对水、DMF和PC中各种类型的离子的计算与实验值符合得比较好。

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.