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运用EHMO/CO计算方法,通过对聚苯硫醚在掺杂前后的体系能量和能带结构的研究,以及对聚苯硫醚中电荷分布和C—S键性质的分析,肯定了聚苯硫醚中硫原子的3d轨道参与了重要的成键作用.
By using EHMO / CO calculation method, through the study of system energy and band structure of polyphenylene sulfide before and after doping and the charge distribution in polyphenylene sulfide and C-S bond properties, The 3d orbitals of the sulfur atoms in the ether are involved in the important bonding action.