Structure of an accurate ab initio model of the aqueous [Cl.sup.-] ion at high temperatures
Article Abstract:
The structure and radial distribution function (RDF) of an accurate ab initio model of aqueous chloride ion is calculated at two high-temperature state points by a two-step procedure. The two advantages of the method are that high-level quantum mechanical methods can be used and the differences between the models and the real world' can be estimated.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Ion pair formation in water. association constants of bolaform, bisquaternary ammonium, electrolytes by chemical trapping
Article Abstract:
Evidence for the formation of both water-separated and contact ion pairs accompanied by estimates of ion pair association constants is reported for quaternary ammonium halides. The chemical trapping method used provides estimate of the association constants for TMAX (X = Cl,Br), K(sub TMAX) that are in agreement with literature values.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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