Solis-Céspedes Eduardo, Páez-Hernández Dayán
Centro de Nanociencias Aplicadas, Facultad de Ciencias Exactas, Universidad Andres Bello, República 275, Santiago, Chile.
Dalton Trans. 2017 Apr 5;46(14):4834-4843. doi: 10.1039/c7dt00111h.
The electronic structure and magnetic properties of a series of Kramers ions with f configuration in axial symmetry have been analyzed with a combination of theoretical methods: ab initio relativistic wavefunction methods as well as a crystal-field (CF) model with parameters extracted from the ab initio calculations. The molecules were treated in an idealized D and D symmetry and different combinations of active electrons and orbitals were used to describe correctly the nature of the ground and excited states. The spin Hamiltonian parameters for the Kramers doublet derived from the ground multiplet were determined and discussed on the basis of the crystal-field (CF) and spin-orbit interaction. The prime interests were the electron paramagnetic resonance g-factors and their relation to the complex geometry, crystal-field (CF) and spin-orbit coupling. The developed models agree well with the ab initio calculations and experimental reports.
通过结合理论方法，对一系列具有轴向对称性的f组态克莱默斯离子的电子结构和磁性进行了分析：从头算相对论波函数方法以及具有从从头算计算中提取的参数的晶体场（CF）模型。分子在理想化的D和D对称性下进行处理，并使用不同的活性电子和轨道组合来正确描述基态和激发态的性质。基于晶体场（CF）和自旋轨道相互作用，确定并讨论了从基多重态导出的克莱默斯二重态的自旋哈密顿参数。主要关注的是电子顺磁共振g因子及其与复杂几何结构、晶体场（CF）和自旋轨道耦合的关系。所开发的模型与从头算计算和实验报告吻合良好。
