Ab initio and DFT study of Y3+ hydration

An ab initio study of the molecular geometry and stability of Y(H2O) 3+n (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 Y3+ ion is primarily 8‐coordinate. The most popular...

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Bibliographic Details
Published in:International journal of quantum chemistry 2006, Vol.106 (10), p.2236-2244
Main Authors: Buzko, Vladimir Y., Sukhno, Igor V., Buzko, Margarita B., Subbotina, Julia O.
Format: Article
Language:English
Subjects:
aqua ion
DFT
molecular geometry
MP2
RHF
stability
yttrium
Online Access:Get full text
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Summary:An ab initio study of the molecular geometry and stability of Y(H2O) 3+n (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 Y3+ ion is primarily 8‐coordinate. The most popular DFT functionals were tested to calculate the dimensions of the Y(H2O) 3+8 aqua ion. It was found that SVWN5, SPL, BHandH, B3P86, and PBE1PBE functionals give the closest results to the experimental YO distance. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006
ISSN:0020-7608
1097-461X
DOI:10.1002/qua.20930