【摘要】 通过一个简单的紧束缚模型，初步研究了共轭有机聚合物的磁性问题．其中包括侧链基团与主链的共轭性对主链键序波的作用，电荷密度波的形成，次近邻跃迁和电子相互作用的影响等．特别针对有关聚乙炔侧链悬挂有机自由基团（ＣＨ２）的具高自旋基态磁性聚合物（Ｃ３Ｈ３）ｎ的第一性原理计算结果，给出物理的解释和理解．更多还原

【Abstract】 Abstract By using a simple tight binding model,we study the magnetic properties of the substituted polyacetylene with lateral radicals R *.It includes the effects of π electron hopping between the alternate radicals and associated carbons on the bond order wave along the polyacetylene chain,the formation of charge density wave,and the effects of next nearest neighbor hoppings and electronic interactions.Our results are compared with and used to understand the ab initio calculations on the organic ferromagnet(C 3H 3) n, substituted polyacetylene with lateral radical R * as the organic segment CH 2.更多还原