论文标题
$ 3D^2 $系统中的磁结构依赖性：三角形双锥体V $^{3+} $复杂
Magnetostructural Dependencies in $3d^2$ Systems: The Trigonal Bipyramidal V$^{3+}$ Complex
论文作者
论文摘要
我们介绍了一种多配合方法，以研究$ 3D^2 $系统的磁结构相关性。理论框架代表了一个受限制的活动空间自一致的场方法，其主动空间优化了所有非键入轨道的数量。为了证明该方法的有效性和有效性，我们探索了三角双锥体旋转单子离子磁铁（C $ _6 $ f $ _5 $）$ _ 3 $ trenvcn $^t $ bu。获得的理论结果表明，与文献中可用的实验数据达成了良好的一致性。这包括用于磁化，低场敏感性，CW-EPR和光致发光光谱的测量值。提出的方法可以可靠地应用于各种$ 3D^2 $磁系统。为此，以及为了完整性，我们为通用哈密顿式的有效矩阵元素提供了详细的分析和数值表示，与晶体场，交换，旋转轨道和Zeeman交互有关。
We introduce a multi-configurational approach to study the magneto-structural correlations in $3d^2$ systems. The theoretical framework represents a restricted active space self-consistent field method, with active space optimized to the number of all non-bonding orbitals. To demonstrate the validity and effectiveness of the method, we explore the physical properties of the trigonal bipyramidal spin-one single-ion magnet (C$_6$F$_5$)$_3$trenVCN$^t$Bu. The obtained theoretical results show a good agreement with the experimental data available in the literature. This includes measurements for the magnetization, low-field susceptibility, cw-EPR and photoluminescence spectroscopy. The proposed method may be reliably applied to a variety of $3d^2$ magnetic systems. To this end, and for the sake completeness, we provide detailed analytical and numerical representations for the generic Hamiltonian's effective matrix elements related to the crystal field, exchange, spin-orbit and Zeeman interactions.
