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Ab Initio Molar Volumes and Gaussian Radii

Parsons, Drew; Ninham, Barry


Ab initio molar volumes are calculated and used to derive radii for ions and neutral molecules using a spatially diffuse model of the electron distribution with Gaussian spread. The Gaussian radii obtained can be used for computation of nonelectrostatic ion-ion dispersion forces that underlie Hofmeister specific ion effects. Equivalent hard-sphere radii are also derived, and these are in reasonable agreement with crystalline ionic radii. The Born electrostatic self-energy is derived for a...[Show more]

CollectionsANU Research Publications
Date published: 2009
Type: Journal article
Source: Journal of Physical Chemistry A
DOI: 10.1021/jp802984b


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