Ab initio Investigation on Unhydrated Ion-associated Species Between Na⁺, Li⁺, Mg²⁺ Ions and ClO₄^-, NO₃^-

作者：Wan Su-Qin; Zhang Yi; Zhang Hao^*; Sun Chia-Chung

来源：Chemical Journal of Chinese Universities, 2012, 33(8): 1765-1770.

DOI：10.3969/j.issn.0251-0790.2012.08.024

• Quantum chemical computation
• Ion-associated species
• Associated structure
• nu(1)-Frequency

The structures of ion-associated species between Na+, Li+, Mg2+ ions and ClO4-, NO3- were optimized via ab initio calculations. The influences of the cations to the nu(1)-frequencies were also investigated and compared with those in SO42- system. For the ion-associated structures, when the numbers of metal ions are not more than 2, the systems of ClO4- and NO3- are analogous to the SO42- system. That is, the bidentate associated structures are easy to form between the anions and cations. When the numbers of metal ions are more than 2, especially for the clusters with more Mg2+ ion which has more positive charge, the repulsions between metal ions will make the clusters instable in the ClO4- and NO3- systems, while more monodentate structures will form in the SO42- system. The influences of metal ions to the nu(1)-frequencies of all three anions are similar, which can confirm the changes of frequencies in unhydrated clusters are less influenced by the characteristic of anion but more by the polarization of cation and associated structures.

• 单位
  辽宁工程技术大学; 吉林大学