Ab initio and DFT study of La3+ hydration

Ab initio and DFT study of La3+ hydration

An ab initio study of the molecular geometry and stability of La(H2O) n3+ (n = 8–9) clusters at the restricted Hartree–Fock and second‐order Møller–Plesset levels is reported. The results obtained indicate that in aqueous solutions, the La3+ ion is primarily 9‐coordinate. The most popular DFT functi...

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Veröffentlicht in:International journal of quantum chemistry 2007, Vol.107 (13), p.2353-2360
Hauptverfasser: Buzko, Vladimir, Sukhno, Igor, Buzko, Margarita
Format: Artikel
Sprache:eng
Schlagworte:
aqua ion
DFT
lanthanum
molecular geometry
MP2
RHF
stability
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Zusammenfassung:An ab initio study of the molecular geometry and stability of La(H2O) n3+ (n = 8–9) clusters at the restricted Hartree–Fock and second‐order Møller–Plesset levels is reported. The results obtained indicate that in aqueous solutions, the La3+ ion is primarily 9‐coordinate. The most popular DFT functionals were tested to calculated the dimensions of the La(H2O) 93+ aqua ion. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007
ISSN:0020-7608
1097-461X
DOI:10.1002/qua.21338