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

Case study of Rb + (aq), quasi-chemical theory of ion hydration, and the no split occupancies rule 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). http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Annual Reports Section "C" (Physical Chemistry) Royal Society of Chemistry

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

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Publisher
Royal Society of Chemistry
Copyright
This journal is © The Royal Society of Chemistry
ISSN
0260-1826
eISSN
1460-4787
DOI
10.1039/c3pc90009f
Publisher site
See Article on Publisher Site

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).

Journal

Annual Reports Section "C" (Physical Chemistry)Royal Society of Chemistry

Published: May 15, 2013

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