Ab Initio Molar Volumes and Gaussian Radii
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]
|Collections||ANU Research Publications|
|Source:||Journal of Physical Chemistry A|
|01_Parsons_Ab_Initio_Molar_Volumes_and_2009.pdf||127.93 kB||Adobe PDF||Request a copy|
Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.