摘要
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.
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.
基金
Supported by the National Natural Science Foundation of China(No.20772048)
