DFT description of the magnetic structure of polynuclear transition-metal clusters

被引：61

作者：

Bencini, A ^{[1
]}

Totti, F ^{[1
]}

机构：

[1] Polo Sci Univ Firenze, Dipartimento Chim, Florence, Italy

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2005年 / 101卷 / 06期

关键词：

density functional calculations; magnetic properties; trinuclear complexes; tetranuclear complexes;

D O I：

10.1002/qua.20342

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：

Broken symmetry B3LYP-DFT calculations on three- and four-spin systems, namely the complexes [{Cu(bpca)(2)(H2O)(2)}{Cu(NO3)(2)}(2)], (bpca = Bis(2-pyridylcarbonyl)amine), 1, and [Cu(DBSQ)(C2H5O)](2), (DBSQ = 3,5-di-tert-butyl-semiquinonato), 2, have been performed. A procedure to compute the exchange coupling constants through the use of a complete set of broken symmetry determinants is suggested. (C) 2004 Wiley Periodicals, Inc.

引用

页码：819 / 825

页数：7

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