引用本文:
周立新, 黄尊行, 田安民, 吴立明, 胡建明, 李俊篯. C4Sm-4相对稳定性的从头算研究[J]. 物理化学学报,
1998, 14(08): 752-756.
doi:
10.3866/PKU.WHXB19980816
Citation: Zhou Li-Xin, Huang Zun-Xing, Tian An-Min, Wu Li-Ming, Hu Jian-Ming, Li Jun-Jian. Ab initio Study on the Relative Stability of C4Sm-4[J]. Acta Physico-Chimica Sinica, 1998, 14(08): 752-756. doi: 10.3866/PKU.WHXB19980816
Citation: Zhou Li-Xin, Huang Zun-Xing, Tian An-Min, Wu Li-Ming, Hu Jian-Ming, Li Jun-Jian. Ab initio Study on the Relative Stability of C4Sm-4[J]. Acta Physico-Chimica Sinica, 1998, 14(08): 752-756. doi: 10.3866/PKU.WHXB19980816
C4Sm-4相对稳定性的从头算研究
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关键词:
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C4Sm-4(m=0,1,2,3,4,)
- / 从头算
- / 平衡几何
- / 相对稳定性
English
Ab initio Study on the Relative Stability of C4Sm-4
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-.
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Key words:
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C4Sm-4(m=0,1,2,3,4,)
- / Ab initio
- / Equilibrium geometry
- / Relative stability
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