Jump to main content
Jump to site search

Volume 109, 2013
Previous Article Next Article

Case study of Rb+(aq), quasi-chemical theory of ion hydration, and the no split occupancies rule

Author affiliations

Abstract

Quasi-chemical theory applied to ion hydration combines statistical mechanical theory, electronic structure calculations, and molecular simulation, disciplines which are individually subjects for specialized professional attention. Because it combines activities which are themselves non-trivial, quasi-chemical theory is typically viewed with surprise. Nevertheless, it provides a fully-considered framework for analysis of ion hydration. Furthermore, the initial calculations are indeed simple, successful, and provide new information to long-standing experimental activities such as neutron diffraction by hydrated ions. Here we review quasi-chemical theory in the context of a challenging application, Rb+(aq).

Back to tab navigation

Article information


First published
15 May 2013

Annu. Rep. Prog. Chem., Sect. C: Phys. Chem., 2013,109, 266-278
Article type
Review Article

Case study of Rb+(aq), quasi-chemical theory of ion hydration, and the no split occupancies rule

D. Sabo, D. Jiao, S. Varma, L. R. Pratt and S. B. Rempe, Annu. Rep. Prog. Chem., Sect. C: Phys. Chem., 2013, 109, 266
DOI: 10.1039/C3PC90009F

Search articles by author

Spotlight

Advertisements