On the calculation and modeling of magnetic exchange interactions in weakly bonded systems:: The case of the ferromagnetic copper(II) μ2-azido bridged complexes

被引：180

作者：

Adamo, C

Barone, V

Bencini, A ^{[1
]}

Totti, F

Ciofini, I

机构：

[1] Univ Florence, Dipartimento Chim, Florence, Italy

[2] Univ Basilicata, Dipartimento Chim, I-85100 Potenza, Italy

[3] Univ Naples Federico II, Dipartimento Chim, I-80134 Naples, Italy

[4] Univ Fribourg, Inst Inorgan & Analyt Chem, CH-1700 Fribourg, Switzerland

来源：

INORGANIC CHEMISTRY | 1999年 / 38卷 / 09期

关键词：

D O I：

10.1021/ic9812306

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The magnetic exchange interactions in copper(II) mu(2)-azido bridged complexes have been studied using several density functionals and both GTO and STO basis sets. From a methodological point of view, we have taken into proper account nonorthogonality effects in the framework of the broken symmetry approach. A remarkable agreement with experimental data has been obtained using the crystallographic geometry and the new MPW1PW functional. However, modeling of the true ligands by ammonia molecules and complete optimization of the geometry of the isolated complex significantly deteriorate the results. While this can lead to limitations on quantitative studies, general trends and magnetostructural correlations remain very significant. These results are, furthermore, not very sensitive to technical details, like the form of the functional or the type of basis set used.

引用

页码：1996 / 2004

页数：9

共 57 条

[1] Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters:: The mPW and mPW1PW models [J].