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Theoretical Study on the Hydration Structure of Divalent Radium Ion Using Fragment Molecular Orbital–Molecular Dynamics (FMO–MD) Simulation

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Abstract

Using fragment molecular orbital–molecular dynamics (FMO–MD) simulation at the FMO3-HF/6-31G(d,p) level, the hydration of a Ra2+ ion was theoretically investigated. The first peaks of the radial distribution function (RDF) for Ra–O and Ra–H lengths were predicted to be 2.85 and 3.45 Å with broad envelopes in the ranges of 2.5–3.5 and 2.8–4.3 Å, respectively. The broad peaks shows that the first hydration shell of Ra2+ is much more flexible than those in the other hydrated divalent alkaline earth metal ions, i.e., Ra2+ is a structure-breaking ion. The hydration number of Ra2+ was predicted to be 8.1. From the angular distribution function (ADF), it was clarified that the octa hydrated Ra2+ ion has a flexible square antiprism structure at room temperature.

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Acknowledgments

This study was supported by JSPS KAKENHI Grant Number 25810002 and Yamada Science Foundation. AM is also grateful to JSPS for the Research Fellowships for Young Scientists. A part of the calculations reported here were performed using computing resources in the Research Center for Computational Science, Okazaki, Japan. The authors would thank Dr. Yuto Komeiji, and Prof. Yuji Mochizuki for fruitful discussion.

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  1. Department of Chemistry and Biochemistry, Graduate School of Humanities and Sciences, Ochanomizu University, 2-1-1 Otsuka, Bunkyo-ku, Tokyo, 112-8610, Japan

    Aya Matsuda & Hirotoshi Mori

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  1. Aya Matsuda
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  2. Hirotoshi Mori
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Correspondence to Hirotoshi Mori.

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Matsuda, A., Mori, H. Theoretical Study on the Hydration Structure of Divalent Radium Ion Using Fragment Molecular Orbital–Molecular Dynamics (FMO–MD) Simulation. J Solution Chem 43, 1669–1675 (2014). https://doi.org/10.1007/s10953-014-0235-7

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