A DFT based ligand field model for magnetic exchange coupling in transition metal dimer complexes: (II) application to magnetic systems with more than one unpaired electron per site

被引：25

作者：

Atanasov, M ^{[1
]}

Daul, CA

机构：

[1] Univ Fribourg, Dept Chim, Perolles, CH-1700 Fribourg, Switzerland

[2] Bulgarian Acad Sci, Inst Gen & Inorgan Chem, BU-1113 Sofia, Bulgaria

来源：

CHEMICAL PHYSICS LETTERS | 2003年 / 381卷 / 5-6期

关键词：

D O I：

10.1016/j.cplett.2003.10.024

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The DFT based ligand field model for magnetic exchange coupling proposed recently, has been extended to systems containing more than one impaired electron per site. The guidelines for this extension are described using a model example - the complex (NH3)(3)Cr-III(OH)(3)Cr-III(NH3)(3)(3+). The exchange Hamiltonian, H-ex = -J(12)S(1)S(2) has been simplified using symmetry principles, i.e. utilizing the D-3h(C-3v) Cr-III - dimer(site) symmetry. Both antiferro- and ferromagnetic exchange coupling constants are found to yield important contributions to the value of the (negative, antiferromagnetic) exchange coupling constant in good agreement with experiment. (C) 2003 Elsevier B.V. All rights reserved.

引用

页码：584 / 591

页数：8

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