| 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 |
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| 引用本文： | 张有民,赵新生.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[J].物理化学学报,1986,2(2):110-118. |
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| 作者姓名： | 张有民 赵新生 |
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| 作者单位： | Chemistry Department. Peking University, Beijing |
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| 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。
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| 收稿时间： | 1984-10-20 |
| 修稿时间： | 1985-03-11 |
STUDY OF SOLVATION OF MONATOMIC IONSⅡ. THEORETICAL CALCULATION OF GIBBS FREE ENERGY OF SOLVATION IN PROTIC AND DIPOLAR APROTIC SOLVENTS |
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| Zhang Youmin,Zhao Xinsheng.STUDY OF SOLVATION OF MONATOMIC IONSⅡ. THEORETICAL CALCULATION OF GIBBS FREE ENERGY OF SOLVATION IN PROTIC AND DIPOLAR APROTIC SOLVENTS[J].Acta Physico-Chimica Sinica,1986,2(2):110-118. |
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| Authors: | Zhang Youmin Zhao Xinsheng |
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| Institution: | Chemistry Department. Peking University, Beijing |
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| 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. |
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