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.
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