多核交换耦合团簇中的自旋对称性

IF 2.6 4区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Magnetochemistry Pub Date : 2023-11-06 DOI:10.3390/magnetochemistry9110226

Roman Boča, Cyril Rajnák, Ján Titiš

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引用次数: 0

摘要

自旋对称性参与多核过渡金属和镧系配合物的零场能级评价，有助于根据各向同性交换划分大尺度哈密顿矩阵。该方法基于不可约张量方法的使用。这允许在合理的时间内对任何耦合路径的相对较大的团簇的磁化率和磁化率的实验数据进行拟合。以catena-[AN]和cyclo-[AN]系统为代表的几个例子进行了建模。对20个实际存在的内嵌团簇的磁性数据进行了分析和解释。

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Spin Symmetry in Polynuclear Exchange-Coupled Clusters

The involvement of spin symmetry in the evaluation of zero-field energy levels in polynuclear transition metal and lanthanide complexes facilitates the division of the large-scale Hamiltonian matrix referring to isotropic exchange. This method is based on the use of an irreducible tensor approach. This allows for the fitting of the experimental data of magnetic susceptibility and magnetization in a reasonable time for relatively large clusters for any coupling path. Several examples represented by catena-[AN} and cyclo-[AN] systems were modeled. Magnetic data for 20 actually existing endohedral clusters were analyzed and interpreted.

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来源期刊

Magnetochemistry Chemistry-Chemistry (miscellaneous)

CiteScore

3.90

自引率

11.10%

发文量

145

审稿时长

11 weeks

期刊介绍： Magnetochemistry (ISSN 2312-7481) is a unique international, scientific open access journal on molecular magnetism, the relationship between chemical structure and magnetism and magnetic materials. Magnetochemistry publishes research articles, short communications and reviews. Our aim is to encourage scientists to publish their experimental and theoretical results in as much detail as possible. Therefore, there is no restriction on the length of the papers. The full experimental details must be provided so that the results can be reproduced.