Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5418576 | Journal of Molecular Structure: THEOCHEM | 2006 | 6 Pages |
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.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
V. Sudha, S. Harinipriya, M.V. Sangaranarayanan,