Quantum chemical calculations on the electronic structure and magnetism of heterometallic multinuclear complexes and clusters (A01)

异金属多核配合物和团簇的电子结构和磁性的量子化学计算（A01）

• 批准号: 189219059
• 金额: --
• 依托单位: Institut für Nanotechnologie (INT)
• 依托单位国家: 德国
• 项目类别: CRC/Transregios
• 财政年份: 2011
• 资助国家: 德国
• 起止时间: 2010-12-31 至 2021-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/189219059?language=en
• 关键词: Quantum; chemical; calculations; electronic; structure

This 3MET project studies magnetic properties of oligonuclear transition and lanthanide metal complexes which exhibit a function or a property that could not be realized with a single metal centre. It utilizes a custom spin-orbit full-CI program to study systems which are not amenable to density functional theory because of their quasi-degeneracy, particularly those of 4f elements. It calculates the ligand field which orients the magnetic moments of the 4f centres beyond empirical (electrostatic) models, but also the local magnetic fields and electric field gradients (hyperfine fields) at the metal centers. It recovers dynamical correlation from a multireference-DFT combination. It develops methods to calculate XMCD spectra from first principles.

这个3MET项目研究了寡核跃迁和镧系金属配合物的磁性，这些配合物表现出单一金属中心无法实现的功能或性质。它利用自旋轨道全ci程序来研究由于准简并而不能适用于密度泛函理论的系统，特别是4f元素的系统。它计算了超越经验（静电）模型的4f中心磁矩方向的配体场，以及金属中心的局部磁场和电场梯度（超精细场）。它从多参考- dft组合中恢复动态相关性。发展了从第一性原理计算XMCD谱的方法。