| 定标粒子理论在离子溶剂化自由能计算中的应用 |
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| 引用本文： | 杨家振,刘瑞麟.定标粒子理论在离子溶剂化自由能计算中的应用[J].高等学校化学学报,1984,5(6):853. |
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| 作者姓名： | 杨家振 刘瑞麟 |
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| 作者单位： | 北京大学化学系 |
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| 摘 要： | 本文根据定标粒子溶液理论计算了KCl、KBr、NaCl、NaBr、CsCl和CsBr在DMSO、DMF、MeOH、(CH3)2CO、MeCN、EtOH和H2O中的溶剂化自由能,涉及的离子-溶剂间静电相互作用能,用“一层连续介质模型”所给出的公式计算,结果与实验符合很好。
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| 收稿时间： | 1983-06-08 |
The Application of Scaled Particle Theory in Calculation for Free Energy of Ionic Solvation |
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| Yang Jiazhen,Liu Ruilin.The Application of Scaled Particle Theory in Calculation for Free Energy of Ionic Solvation[J].Chemical Research In Chinese Universities,1984,5(6):853. |
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| Authors: | Yang Jiazhen Liu Ruilin |
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| Institution: | Department of Chemstry, Peking University, Beijing |
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| Abstract: | This paper has calculated ionic solvation free energies of KCl, KBr, NaCl, NaBr, CsCl and CsBr in seven solvents namely DMSO, DMF MeOH, MeCN, (CH3)2CO, EtOH and H2O. The results agree with observed values pretty well. Aone-layer continuum model was adopted in calculation, the nonelectrostatic term was calculated by the equation of scaled particle theory. |
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