Ab initio investigation on the ion-associated species and process in Mg(NO3)2 solution

Hao Zhang*, Yun Hong Zhang

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

15 Citations (Scopus)

Abstract

In the present article, two focal subjects, i.e., hydration of the NO - and associated ion species in the Mg(NO3)2 solution are researched by using the ab initio method. Nitrate ions with the hydration number of 1-6 are optimized at the HF/6-31+G* level. Their relative energies, binding energies, and v1-NO- frequencies are also presented. The investigation of the binding energies shows the hydration number is 3-6 in the solvent abundant environment. The associated species, including ion pairings, triple- and multiple-ion clusters, are also optimized at the same level and their v1-NO3- frequencies are calculated for comparing with the results in experiments. From the comparison, the new associated process via aqueous free ions → solvent-shared ion pairings → solvent-shared triple and multiple ion clusters → contact multiple ion clusters → amorphous crystal is proposed.

Original languageEnglish
Pages (from-to)2772-2782
Number of pages11
JournalJournal of Computational Chemistry
Volume31
Issue number15
DOIs
Publication statusPublished - 30 Nov 2010

Keywords

  • associated process
  • hydrated nitrate
  • ion-associated species
  • magnesium nitrate

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