| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5383028 | Chemical Physics Letters | 2012 | 4 Pages |
Abstract
⺠The first quantum mechanical simulation of Ce3+ in aqueous environment. ⺠Results in excellent agreement with experimental data. ⺠Coordination numbers CN9 and CN10 with distinct hydration structures, frequent interconversions. ⺠Identification of the νCeO frequency and classification of the bond strength. ⺠Analysis of ligand angular radial distribution identifies structural motifs.
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Authors
Oliver M.D. Lutz, Thomas S. Hofer, Bernhard R. Randolf, Bernd M. Rode,