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采用量子化学GAUSSIAN 92 UHF PM_3方法对卤素取代的PNNO进行研究,讨论它的磁性及电子结构,并用自旋波理论预测了其二聚物的磁性相变温度(T_c),与用同样方法得到的对位硝基取代的PNNO相变温度比较,发现卤代PNNO有更高的相变温度.
The quantum chemistry of GAUSSIAN 92 UHF PM_3 was used to investigate the magnetic and electronic structures of halogen-substituted PNNO. The spin-wave theory was used to predict the magnetic transition temperature (T_c) of the dimer. Compared with the same method, Compared to the PNNO phase transition temperature of the substituted nitro group, it was found that the halogenated PNNO has a higher phase transition temperature.