Rational Design of Lanthanoid Single-Ion Magnets: Predictive Power of the Theoretical Models

Baldovi Jose J.; Duan Yan; Morales Roser; Gaita-Arino Alejandro; Ruiz Eliseo; Coronado Eugenio

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Rational Design of Lanthanoid Single-Ion Magnets: Predictive Power of the Theoretical Models

机译：镧系单离子磁体的合理设计：理论模型的预测能力

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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.

机译：我们报告了具有D-3对称性的双乙酸氧镧系元素配合物家族的两个新的单离子磁体（SIM），以测试完整的活性空间从头算方法（CASSCF和CASPT2）和半经验径向有效电荷（REC）模型的预测能力。将能级，波函数和磁特性的理论预测与详细的光谱学和磁学特征进行比较，可用来批判性地讨论这些理论方法的局限性。强调需要光谱信息以可靠地描述镧系元素SIM的特性。

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《Chemistry: A European journal》 |2016年第38期|共8页
作者
Baldovi Jose J.; Duan Yan; Morales Roser; Gaita-Arino Alejandro; Ruiz Eliseo; Coronado Eugenio;
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正文语种 eng
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关键词
coordination chemistry; electronic structure; lanthanide complexes; molecular magnetism; single-ion magnets;

机译：配位化学;电子结构;镧系元素配合物;分子磁性;单离子磁体;

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1. Rational Design of Lanthanoid Single-Ion Magnets: Predictive Power of the Theoretical Models [J] . Baldovi Jose J., Duan Yan, Morales Roser, Chemistry: A European journal . 2016,第38期

机译：镧系单离子磁体的合理设计：理论模型的预测能力
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Rational Design of Lanthanoid Single-Ion Magnets: Predictive Power of the Theoretical Models

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