Magnetic coupling mechanism in singly bridged binuclear systems

被引：11
作者：
Hu, HQ
Zhang, DJ
Liu, YJ
Liu, CB [1 ]
机构：
[1] Shandong Univ, Inst Theoret Chem, Jinan 250100, Peoples R China
[2] Liaocheng Teachers Univ, Dept Phys, Liacheng 252059, Peoples R China
来源：
CHEMICAL PHYSICS LETTERS | 2001年 / 340卷 / 3-4期
关键词：
D O I：
10.1016/S0009-2614(01)00394-3
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 magnetic coupling mechanism in HHeH and OFe2Cl62- systems has been investigated using the density functional theory with the broken symmetry approach. The approximately linear relationship between the coupling constant and the square of the energy difference of the singly occupied molecular orbitals (MOs) can be expected for the slight change of structural parameters. By analyzing the magnetic interaction one conclusion has been drawn that the sigma -like interaction between the magnetic centers and bridging atom plays an important role in the magnetic coupling. (C) 2001 Elsevier Science B.V. All rights reserved.
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页码：370 / 375
页数：6
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