From magnetic molecules to magnetic solids: An ab initio expertise

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• 作者：Boris Le Guennic ; Vincent Robert
• 关键词：Magnetic compounds ; Correlated ab initio calculations ; Noninnocent ligands ; Spin frustration ; Prussian blue analogues ; Azido ligands
• 刊名：Comptes Rendus Chimie
• 出版年：2008
• 出版时间：June-July 2008
• 年：2008
• 卷：11
• 期：6-7
• 页码：650-664
• 全文大小：1193 K

文摘

The efficiency of ab initio wavefunction based methods is demonstrated using various systems characterized by the presence of open shells. It is recalled that the low-energy spectroscopy of molecular architectures as well as extended materials is accessible and can be rationalized by including in a hierarchical way the valence (i.e. non-dynamical) and dynamical correlation effects. Such methodology not only allows one to investigate vertical transition energies but also gives access to a possible reading of the wavefunction in the ground and excited states.