Article ID Journal Published Year Pages File Type
5418576 Journal of Molecular Structure: THEOCHEM 2006 6 Pages PDF
Abstract
The solvation energies of lanthanum and uranium trihalides in heavy water (D2O) are estimated by employing a novel simulation methodology in conjunction with statistical thermodynamic considerations incorporating random distribution of molecules, mean nearest neighbour distances and volume ratios. The deuteriation energies and the surface potentials at the solution/vacuum interface for UX3 and LaX3 (where X=F, Cl, Br and I) are estimated. The progressive manner in which de-deuteriation of UX3 and LaX3 molecules occurs has been computed and its importance is emphasized.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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