✦ LIBER ✦

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

✍ Scribed by Hao Zhang; Yun-Hong Zhang

Book ID: 102305875
Publisher: John Wiley and Sons
Year: 2010
Tongue: English
Weight: 482 KB
Volume: 31
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.21570

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

In the present article, two focal subjects, i.e., hydration of the NO and associated ion species in the Mg(NO~3~)~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 v~1~‐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 v~1~‐NO 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. © 2010 Wiley Periodicals, Inc. J Comput Chem 2010

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