Journal of Computer Chemistry, Japan
Online ISSN : 1347-3824
Print ISSN : 1347-1767
ISSN-L : 1347-1767

This article has now been updated. Please use the final version.

A Quantum Chemical Study on Hydration of Ra (II): Comparison with the Other Hydrated Divalent Alkaline Earth Metal Ions
Author information
JOURNAL FREE ACCESS Advance online publication
Supplementary material

Article ID: 2013-0011


The thermodynamic properties and electronic structure of hydrated Ra2+ have been investigated using ab initio quantum chemical calculations that apply the relativistic model core potential method and compared with those of the other hydrated divalent alkaline earth metal ions (Mg2+, Ca2+, Sr2+, and Ba2+). The solvation free energies calculated for [Ra (H2O)n]2+ (n = 1–9) in a continuum dielectric media (semi-continuum model) showed that the hydration number of Ra2+ is in the range of 7–9. Natural population analysis (NPA), natural bond orbital (NBO) analysis and localized molecular orbital energy decomposition analysis (LMO-EDA) showed that the dominant interaction between hydrated Ra2+ ions and solvent water molecules is electrostatic interaction to form coordination bonds which have a strong ionic bond character. On the other hand, not only electrostatic interaction but also covalent interaction accompanying charge-transfer from solvent water molecules to the central ion are important in the interaction between hydrated Mg2+ or Ca2+ (lighter divalent alkaline earth metal ions) and solvent water molecules.

Content from these authors
© 2014 Society of Computer Chemistry, Japan