Ab-initio Investigation on Ion-associated Species and Association Process in NaNO3 Solution

Chemical Research in Chinese Universities ›› 2010, Vol. 26 ›› Issue (4): 656-661.

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Ab-initio Investigation on Ion-associated Species and Association Process in NaNO₃ Solution

ZHANG Hao¹, FENG Bo², YU Jian-kang^1* and SUN Chia-chung¹

1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, P. R. China;
2. Institute of Condensed State Physics, Jilin Normal University, Siping 136000, P. R. China

Received:2010-03-26 Revised:2010-04-25 Online:2010-07-25 Published:2010-10-01
Contact: YU Jian-kang, E-mail: yujk@mail.jlu.edu.cn
Supported by:
Supported by the National Natural Science Foundation of China(No.20772048).

Abstract

Abstract: Some ion-associated species existed possibly in NaNO₃ solution were investigated via the ab-initio method. The hydrated ion parings, triple and multiple ion clusters in NaNO₃ solution are all analogous to those in Mg(NO₃)₂ system except that the bi-dentate structures can not be formed. Only one solvent-shared ion paring has larger v₁-NO₃^- frequency than the hydrated NO₃^- ion. And all triple clusters with two hydrated Na⁺ ions and one NO₃^- have larger v₁-NO₃^- frequency than the hydrated NO₃^- ion. The ion association process in NaNO₃ solution is predicted as free ions→solvent-separated ion pairings→solvent-shared ion pairings→solvent-shared triple ion clusters→contact triple ion clusters→contact multiple ion clusters→amorphous NaNO₃, which is not analogous to that in MgSO₄ but those in Mg(NO₃)₂ and Mg(ClO₄)₂ systems.

Key words: Quantum chemistry, Sodium nitrate, Ion-associated species, Association process

ZHANG Hao, FENG Bo, YU Jian-kang* and SUN Chia-chung. Ab-initio Investigation on Ion-associated Species and Association Process in NaNO₃ Solution[J]. Chemical Research in Chinese Universities, 2010, 26(4): 656-661.

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Ab-initio Investigation on Ion-associated Species and Association Process in NaNO₃ Solution

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