Hydration of uranyl cations: effective fragment potential approach

Chandrakumar, K. R. S. ; Ghanty, Tapan K. ; Ghosh, Swapan K. ; Mukherjee, Tulsi (2007) Hydration of uranyl cations: effective fragment potential approach Journal of Molecular Structure: Theochem, 807 (1-3). pp. 93-99. ISSN 0166-1280

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Official URL: http://linkinghub.elsevier.com/retrieve/pii/S01661...

Related URL: http://dx.doi.org/10.1016/j.theochem.2006.12.011


In the present work, a systematic study has been carried out on the hydration of uranyl ions with different oxidation states, namely, U(IV) and U(VI), ([U(OH)2(H2O)n]2+ and [UO2(H2O)n]2+ with n = 1-5) to examine the performance of the effective fragment potential (EFP) model for solvent. These systems are ideal to study any solvation models and the solute-solvent interactions are very essential to account for the solubility of these ions in aqueous media. In order to assess the reliability and reproducibility of the EFP method, the geometry as well as the energetics of hydrated uranyl ions obtained by the EFP method have been compared with the conventional Hartree-Fock as well as density functional theory based B3LYP level of theoretical results. Some issues regarding the utility of this method for the study of solute-solvent interactions with significant charge transfer contributions have been addressed.

Item Type:Article
Source:Copyright of this article belongs to Elsevier Science.
Keywords:Uranyl Ions; Effective Fragment Potential; Hydration
ID Code:11197
Deposited On:09 Nov 2010 03:50
Last Modified:02 Jun 2011 09:46

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