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DFT calculations of molecular magnetic properties of coordination compounds

机译：配位化合物分子磁性的DFT计算

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摘要

An overview of density functional theory (DFT) based techniques for the calculation of the magnetic properties of molecular and supramolecular assemblies is presented. Three different approaches to compute the exchange coupling constant (J~(ex)) are reviewed, i.e. the broken symmetry (BS) technique, the single determinant (SD) approach, and the spin projection method. The first one (BS), developed by Noodleman, is undoubtedly most commonly applied, e.g. to clusters containing several paramagnetic metal centres or to paramagnetic organic radical species. The second approach (SD) was originally developed to compute the electronic spectra of transition metal complexes, but was more recently applied to the computation of spin manifold of molecular magnets. The last method, developed by Ovchinnikov and Labanowsky, is mainly an extension of the Hartree-Fock (HF) concept of spin decontamination to DFT. The performance of the three methods has been evaluated for model systems (HHeH, [Cu_2Cl_6]~2) and for more complex molecules (Ti(CatNSQ)_2 and Sn(CatNSQ)_2, Bis-verdazyl diradical (BVD), [Fe_2(OH)_3(tmtacn)_2]~(2+) and [[Cu_3O_2L_3]~(3+), L = N-Permethylated (1R,2R)-cyclohexanediamine). A comparison of these results with experimental values and with post-HF results if available is presented as well. In the case of the last two complexes, i.e. mixed valence systems, computation of the vibronic potential energy surfaces is also briefly discussed.
机译：概述了基于密度泛函理论（DFT）的分子和超分子组装体磁性能计算技术。审查了三种不同的计算交换耦合常数（J〜（ex））的方法，即破折对称（BS）技术，单行列式（SD）方法和自旋投影方法。 Noodleman开发的第一个（BS）无疑是最常见的应用，例如包含多个顺磁性金属中心的簇或顺磁性有机自由基物种。第二种方法（SD）最初是用于计算过渡金属配合物的电子光谱，但最近被用于计算分子磁体的自旋歧管。 Ovchinnikov和Labanowsky开发的最后一种方法主要是将Hartree-Fock（HF）自旋去污概念扩展为DFT。已针对模型系统（HHeH，[Cu_2Cl_6]〜2）和更复杂的分子（Ti（CatNSQ）_2和Sn（CatNSQ）_2，双-verdazyl diradical（BVD），[Fe_2（ OH）_3（tmtacn）_2]〜（2+）和[[Cu_3O_2L_3]〜（3 +），L = N-全甲基化（1R，2R）-环己二胺）。还提供了这些结果与实验值以及HF后结果（如果可用）的比较。在最后两个络合物的情况下，即混合价系统，还简要讨论了振动势能面的计算。

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