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采用量子化学从头算UHF方法,对平面型双卡宾及双氮宾体系的基态自旋情况进行研究结合前面的分析结果,进一步探讨了多自由基体系基态自旋的耦合规律,为有机磁性体的分子设计提供了可靠的理论依据.
Based on the UHF method of ab initio quantum chemical calculations, the ground-state spin of planar double-carbene and bis-nitrobenzene systems are studied. The coupling of the ground state spin of the multiradical system is further discussed. The molecular design provides a reliable theoretical basis.