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Ab initio and DFT study of La 3+ hydration
Author(s) -
Buzko Vladimir,
Sukhno Igor,
Buzko Margarita
Publication year - 2007
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21338
Subject(s) - ab initio , chemistry , ion , computational chemistry , hartree–fock method , density functional theory , ab initio quantum chemistry methods , quantum chemical , aqueous solution , quantum , atomic physics , physics , molecule , quantum mechanics , organic chemistry
An ab initio study of the molecular geometry and stability of La(H 2 O) n 3+( 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 La 3+ ion is primarily 9‐coordinate. The most popular DFT functionals were tested to calculated the dimensions of the La(H 2 O) 9 3+aqua ion. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007
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