Ab initio and DFT study of Y 3+ hydration
An ab initio study of the molecular geometry and stability of Y(H 2 O) ( n = 1–10) clusters at the restricted Hartree–Fock (RHF) and second‐order Møller–Plesset (MP2) levels is reported. The results obtained indicate that in aqueous solutions, the Y 3+ ion is primarily 8‐coordinate. The most popular...
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| Veröffentlicht in: | International journal of quantum chemistry 2006-01, Vol.106 (10), p.2236-2244 |
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| Hauptverfasser: | , , , |
| Format: | Artikel |
| Sprache: | eng |
| Online-Zugang: | Volltext |
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| Zusammenfassung: | An ab initio study of the molecular geometry and stability of Y(H
2
O)
(
n
= 1–10) clusters at the restricted Hartree–Fock (RHF) and second‐order Møller–Plesset (MP2) levels is reported. The results obtained indicate that in aqueous solutions, the Y
3+
ion is primarily 8‐coordinate. The most popular DFT functionals were tested to calculate the dimensions of the Y(H
2
O)
aqua ion. It was found that SVWN5, SPL, BHandH, B3P86, and PBE1PBE functionals give the closest results to the experimental YO distance. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006 |
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| ISSN: | 0020-7608 1097-461X |
| DOI: | 10.1002/qua.20930 |