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Title: Rational design of lanthanoid single-ion magnets: predictive power of the theoretical models
Author: Baldovi, Jose J.
Duan, Yan
Morales, Roser
Gaita-Arino, Alejandro
Ruiz Sabín, Eliseo
Coronado, Eugenio
Keywords: Terres rares
Estructura electrònica
Rare earths
Electronic structure
Issue Date: 12-Sep-2016
Publisher: Wiley-VCH
Abstract: We report two new single-ion magnets (SIMs) of a family of oxydiacetate lanthanide complexes with D-3 symmetry to test the predictive capabilities of complete active space ab initio methods (CASSCF and CASPT2) and the semiempirical radial effective charge (REC) model. Comparison of the theoretical predictions of the energy levels, wave functions and magnetic properties with detailed spectroscopic and magnetic characterisation is used to critically discuss the limitations of these theoretical approaches. The need for spectroscopic information for a reliable description of the properties of lanthanide SIMs is emphasised.
Note: Versió postprint del document publicat a:
It is part of: Chemistry-A European Journal, 2016, vol. 22, num. 38, p. 13532-13539
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ISSN: 0947-6539
Appears in Collections:Articles publicats en revistes (Química Inorgànica i Orgànica)

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