Acta Chimica Sinica ›› 1997, Vol. 55 ›› Issue (2): 129-132. Previous Articles     Next Articles

Original Articles

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

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

CLC Number: