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http://hdl.handle.net/2445/154599
Title: | Rational design of lanthanoid single-ion magnets: predictive power of the theoretical models |
Author: | Baldovi, José J. Duan, Yan Morales, Roser Gaita-Ariño, Alejandro Ruiz Sabín, Eliseo Coronado, Eugenio |
Keywords: | Terres rares Imants Estructura electrònica Rare earths Magnets 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: https://doi.org/10.1002/chem.201601741 |
It is part of: | Chemistry-A European Journal, 2016, vol. 22, num. 38, p. 13532-13539 |
URI: | http://hdl.handle.net/2445/154599 |
Related resource: | https://doi.org/10.1002/chem.201601741 |
ISSN: | 0947-6539 |
Appears in Collections: | Articles publicats en revistes (Química Inorgànica i Orgànica) |
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