Computerized magnetic studies on d, f, d-d, f-f, and d-S, f-S systems under varying ligand and magnetic fields
Computerized magnetic studies on d, f, d-d, f-f, and d-S, f-S systems under varying ligand and magnetic fields
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DOI：
10.1016/j.jmmm.2004.03.041
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发表时间：
2004-10-01
影响因子：
2.7
通讯作者：
Lueken, H
中科院分区：
文献类型：
--
作者：
Schilder, H;Lueken, H
介绍了一个计算机程序，该程序分析单核以及交换耦合的同双核d(N) - dN和f(N) - f(N)体系以及异双核d(N) - S和f(N) - S配合物（S代表S = 1/2、1、7/2的纯自旋中心）的磁化率，同时考虑电子间排斥、自旋 - 轨道耦合、配体场效应、各向同性交换相互作用以及外加磁场。该程序用于解释K₆Cu₁₂U₂S₁₅（具有磁活性单核铀）的顺磁性，并预测异双核配合物3d(2) - 4f(7)随磁场变化的磁化率。（C）2004爱思唯尔有限公司。版权所有。
A computer program is introduced which analyses the magnetic susceptibility of mononuclear and exchange-coupled homodinuclear d(N) - dN and f(N)-f(N) systems as well as heterodinuclear d(N)-S and f(N)-S complexes (S standing for a pure spin centre with S = 1/2, 1, 7/2) taking into consideration interelectronic repulsion, spin-orbit coupling, ligand field effect, isotropic exchange interactions, and applied magnetic field. The program is applied to interpret the paramagnetism of K6Cu12U2S15 (with magnetically active mononuclear uranium) and to predict the field-dependent magnetic susceptibility of the heterodinuclear complex 3d(2)-4f(7). (C) 2004 Elsevier B.V. All rights reserved.