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1571796 
Journal Article 
Ab initio Investigation on Unhydrated Ion-associated Species Between Na+, Li+, Mg2+ Ions and ClO4-, NO3- 
Wan Su-Qin; Zhang Yi; Zhang Hao; Sun Chia-Chung 
2012 
1 
Gaodeng Xuexiao Huaxue Xuebao / Chemical Journal of Chinese Universities
ISSN: 0251-0790 
33 
8 
1765-1770 
WOS:000308266900024 
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. 
Quantum chemical computation; Ion-associated species; Associated structure; nu(1)-Frequency