Acta Phys. -Chim. Sin. ›› 1998, Vol. 14 ›› Issue (08): 752-756.doi: 10.3866/PKU.WHXB19980816

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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


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