摘要
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.
In this paper, using quantum chemical ab initio UHF methods the ground state spins of plane bicarbenes and binitrenes have been studied. Combined with the proceeding results, further research on magneticcoupling rules of polyradicals has been carried out, which provides dependable foundation for organomagnetic molecular design.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
1997年第2期129-132,共4页
Acta Chimica Sinica
基金
国家自然科学基金资助项目
