DFT study of ceric subgroup Ln(H2O)93+ aqua ions

DFT study of ceric subgroup Ln(H2O)93+ aqua ions

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(H2O) 93+ (Ln = CeGd) aqua ions is reported. The present results indicate that the Ce3+, Pr3+, and Nd3+ ions in aqueous solutions...

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Veröffentlicht in:International journal of quantum chemistry 2011-09, Vol.111 (11), p.2705-2711
Hauptverfasser: Buzko, Vladimir, Sukhno, Igor, Polushin, Alexey, Kashaev, Denis
Format: Artikel
Sprache:eng
Schlagworte:
aqua ion
ceric subgroup
DFT
molecular geometry
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Zusammenfassung: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(H2O) 93+ (Ln = CeGd) aqua ions is reported. The present results indicate that the Ce3+, Pr3+, and Nd3+ ions in aqueous solutions are nonahydrated, the Sm3+ and Eu3+ ions can be exist in octa‐ and nonahydrated species, which are in dynamical equilibrium, the Gd3+ ions are believed to present as octahydrated species. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
ISSN:0020-7608
1097-461X
DOI:10.1002/qua.22822