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An Improved Theoretical Sodium Cation Affinity Scale?

Petrie, Simon

Description

We have used two novel "model chemistry" composite computational techniques, CPd-G2thaw and c-SLW3, to determine a sodium cation affinity (SCA) scale comprising 38 small ligands. The CPd-G2thaw and c-SLW3 methods have been developed to yield accurate thermochemical parameters for sodium-containing compounds by redressing shortcomings of existing computational techniques for such compounds. The SCA scale established here shows excellent internal consistency between CPd-G2thaw and c-SLW3 values....[Show more]

CollectionsANU Research Publications
Date published: 2001
Type: Journal article
URI: http://hdl.handle.net/1885/94070
Source: Journal of Physical Chemistry A
DOI: 10.1021/jp012291j

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