Ab initio and DFT study of Y 3+  hydration | Zendy

Buzko Vladimir Y. | Zendy; Sukhno Igor V. | Zendy; Buzko Margarita B. | Zendy; Subbotina Julia O. | Zendy

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Ab initio and DFT study of Y 3+ hydration

Author(s) -

Buzko Vladimir Y.,

Sukhno Igor V.,

Buzko Margarita B.,

Subbotina Julia O.

Publication year - 2006

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.20930

Subject(s) - ab initio , chemistry , ion , hartree–fock method , computational chemistry , density functional theory , ab initio quantum chemistry methods , aqueous solution , quantum , quantum chemical , order (exchange) , atomic physics , crystallography , physics , molecule , quantum mechanics , organic chemistry , finance , economics

An ab initio study of the molecular geometry and stability of Y(H 2 O) 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 Y 3+ ion is primarily 8‐coordinate. The most popular DFT functionals were tested to calculate the dimensions of the Y(H 2 O) 3+ 8aqua 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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