化学学报 ›› 1997, Vol. 55 ›› Issue (2): 129-132. 上一篇    下一篇

研究论文

双卡宾、双氮宾体系基态自旋的从头算研究

仇永清;赵成大   

  1. 东北师范大学化学系
  • 发布日期:1997-02-15

Ab initio research on the ground state spins of bicarbenes and binitrenes

QIU YONGQING;ZHAO CHENGDA   

  • Published:1997-02-15

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。

关键词: 从头计算法, 分子设计, 双卡宾, 双氮宾, 基态自旋

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 fundation for organomagnetic molecular design.

Key words: AB INITIO CALCULATION, MOLECULAR DESIGN

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