物理化学学报 >> 1992, Vol. 8 >> Issue (05): 673-676.doi: 10.3866/PKU.WHXB19920519

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水及有机溶剂中离子溶剂化焓的理论计算

王风云; 叶静娴; 陈民生   

  1. 华东工学院化学系,南京 210014
  • 收稿日期:1991-04-15 修回日期:1991-10-21 发布日期:1992-10-15
  • 通讯作者: 王风云

A Calculation of Ion Solvation Enthalpy in Aqueous and Nonaqueous Solutions

Wang Feng-Yun; Ye Jing-Xian; Chen Min-Sheng   

  1. Chemistry Department, East China Institute of Technology, Nanjing 210014
  • Received:1991-04-15 Revised:1991-10-21 Published:1992-10-15
  • Contact: Wang Feng-Yun

关键词: 水, 有机溶剂, 溶剂化焓, 计算

Abstract: In the light of the interactions between particles, this paper is a calculation of the standard solvation enthalpies for ions Li~+, Na~+, K~+, Rb~+, Cs~+, Ag~+, Cl~-, Br~- and I~- in solvents as H_2O, MeOH, FA, DMF, DMSO, MeCN, PC and SL. The contributions from the cavity formation process, electrostatic attraction, electrostatic repulsion and those from nonelectrostatic interactions are considered. The accordance between the calculated values and those from literature is good except Li~+.

Key words: Aqueous, Nonaqueous, Solvation enthalpy, Calculation