摘要
已建立的一种研究过渡族元素化合物分子磁性的DSF理论方法 ,在一定范围内解决了分子磁性理论研究中如何将物理模型付诸理论计算的问题 ,由此研究了一些弱共价的同核分子体系 ,首次揭示了这些分子的铁磁性是起源于分子内相邻过渡金属离子轨道间的交叉相互作用 ,反铁磁性则源于平行相互作用 .通过发展GJK模型 ,又建立了能描述异核分子和共价分子的磁性理论 ,并由此分析和解释了多种无机、有机化合物和生物蛋白分子中的磁性起源 ;特别是对核糖核酸还原酶中的强共价体系的强反铁磁现象给出了合理的理论解释 .
Recently, we have established a DSF theoretical method suitable for researching molecular magnetism of the compounds consisting of transition group elements. By this method, we have revealed that the ferromagnetism of molecules is due to the cross-interaction between d orbitals of adjacent transition-metal ions, and that the antiferromagnetism is due to the parallel interactions. Further more, we have also established a magnetism theory for heterodinuclear molecular systems and covalent molecular systems, respectively. With these theoretical methods, a systematical studies are performed for the magnetism origin and the magnetism variation rule of transition metal complex molecules in various inorganic compounds, organic compounds and biologic proteins, and a reasonable explanation is presented for the strong antiferromagnetic coupling phenomenon in the catalysis active center of ribonucleotide reductase. This indicates that the main physical mechanisms are the combined effect of the direct-exchange, kinetic exchange and the molecular covalent property.
出处
《原子核物理评论》
CAS
CSCD
北大核心
2002年第2期269-274,共6页
Nuclear Physics Review
基金
国家自然科学基金资助项目 ( 10 0 740 47)~~
