DFT study of ceric subgroup Ln(H 2 O) 9  3+  aqua ions | Zendy

Buzko Vladimir | Zendy; Sukhno Igor | Zendy; Polushin Alexey | Zendy; Kashaev Denis | Zendy

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DFT study of ceric subgroup Ln(H 2 O) 9 3+ aqua ions

Author(s) -

Buzko Vladimir,

Sukhno Igor,

Polushin Alexey,

Kashaev Denis

Publication year - 2011

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.22822

Subject(s) - ion , chemistry , density functional theory , computational chemistry , organic chemistry

A B3P86 density functional theory study of the molecular geometry, Mulliken charges of lanthanide atom, isotropic Fermi contact couplings, and electron spin density of Ln(H 2 O) 9 3+(Ln = CeGd) aqua ions is reported. The present results indicate that the Ce 3+ , Pr 3+ , and Nd 3+ ions in aqueous solutions are nonahydrated, the Sm 3+ and Eu 3+ ions can be exist in octa‐ and nonahydrated species, which are in dynamical equilibrium, the Gd 3+ ions are believed to present as octahydrated species. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011

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