物理化学学报 >> 1998, Vol. 14 >> Issue (08): 752-756.doi: 10.3866/PKU.WHXB19980816

研究简报 上一篇    下一篇

C4Sm-4相对稳定性的从头算研究

周立新, 黄尊行, 田安民, 吴立明, 胡建明, 李俊篯   

  1. 福州大学化学系,福州 350002|四川大学化学系,成都 610064
  • 收稿日期:1997-10-08 修回日期:1997-12-08 发布日期:1998-08-15
  • 通讯作者: 周立新

Ab initio Study on the Relative Stability of C4Sm-4

Zhou Li-Xin, Huang Zun-Xing, Tian An-Min, Wu Li-Ming, Hu Jian-Ming, Li Jun-Jian   

  1. Department of Chemistry,Fuzhou University,Fuzhou 350002|Department of Chemistry Sichuan University,Chengdu 610064
  • Received:1997-10-08 Revised:1997-12-08 Published:1998-08-15
  • Contact: Zhou Li-Xin

关键词: C4Sm-4(m=0,1,2,3,4,), 从头算, 平衡几何, 相对稳定性

Abstract:

We have used an ab initio self-consistent field(SCF) molecular orbital approach to investigate the equilibrium geometry and relative stability of C4S4m- (m=0,1,2,3,4). We found that the geometry of anions studied from m=0 to m=4 changes from non-aromatic structure to aromatic structure and finally anti-aromatic structure and that the relative stability decreases in the order of: C4S4- > C4S42- > C4S4 > C4S43- > C4S44-.

Key words: C4Sm-4(m=0,1,2,3,4,), Ab initio, Equilibrium geometry, Relative stability