You are here: Home :: Area NEM :: Chemistry :: Physical chemistry

Jan-Ole Joswig, Ilja Makkonen

Compton Profiles of Hydrated Na⁺ and F^- Ions

Keywords: Compton Profile, Ab-Initio Calculations, Hydration of Ions

The effect of ion hydration on the Compton profiles of Na⁺ and F^- ions each coordinated by six water molecules has been studied using density-functional theory. The two ionic systems have model character, since bond lengths, coordination numbers and orientation of the water molecules have been fixed to available experimental data. The coordinating water molecules are successively brought from a ‘far’ distance of 8.0 Å to a ‘near’ interacting (hydrating) distance below 3.0 Å. We find a strong influence of the number of hydrating water molecules on the calculated isotropic Compton profiles.

Zeitschrift für Physikalische Chemie, Oldenbourg Wissenschaftsverlag

Print ISSN: 0942-9352
Volume: 220, 07/2006
Pages: 849 - 857

Show full article (external site)

Show all available items of this journal

 

Area NEM