定标粒子理论在离子溶剂化自由能计算中的应用

The Application of Scaled Particle Theory in Calculation for Free Energy of Ionic Solvation

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、(CH_(3))_(2)CO、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。

This paper has calculated ionic solvation free energies of KC1,KBr,NaCl,NaBr,CsCl and CsBr in seven solvents namely DMSO,DMF MeOH,MeCN,(CH_(3))_(2)CO,EtOH and H_(2)O.The results agree with observed values pretty well.A one-layer continuum model was adopted in calculation,the nonelectrostatic term was calculated by the equation of scaled particle theory.