高等学校化学学报

高等学校化学学报 ›› 1994, Vol. 15 ›› Issue (6): 907.

• 论文 • 上一篇    下一篇

在小硅化物SiX4m (X＝H,He,Li,Be,O,F,Ne,Na,Mg,S,Cl,Ar；m＝0,±4)中分子成键倾向的从头算研究

赵永芳, 于文   

  1. 吉林大学原子与分子物理研究所, 长春, 130023
  • 收稿日期:1993-06-05 修回日期:1994-03-26 出版日期:1994-06-24 发布日期:1994-06-24
  • 通讯作者: 赵永芳,女,53岁,副教授.
  • 作者简介:赵永芳,女,53岁,副教授.

Ab Initio Molecular Orbital Study of Bonding Trends in 4m System(X=H,He,Li,Be, O,F,Ne,Na,Mg,S,Cl,Ar;m=0,±4)

ZHAO Yong-Fang, YU Wen   

  1. Institute of Atomic and Molecular Physics, Jilin University, Changchun, 130023
  • Received:1993-06-05 Revised:1994-03-26 Online:1994-06-24 Published:1994-06-24

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摘要： 用从头算方法,在HF/STO-3G、HF/3-21G和HF/6-31G水平上研究了小硅化物SiX4m的成键倾向性。计算结果表明,所研究的分子势能曲线均有稳定的极小值(SiLi4除外),与已知的稳定分子SiH4、SiF4和SiCl4比较,含惰性元素的未知分子SiHe44+、SiNe44+和SiAr44+比含碱金属和碱土金属的未知分子SiLi4、SiNa4、SiBe和SiMg44+有较明显的成键可能性,而未知分子SiS44+介于其间,所以SiHe44+、SiNe44+和SiAr44+有可能成为稳定的新分子的候选对象。

关键词: 小硅化物, 分子轨道从头算, 分子成键倾向性

Abstract: Bonding trends in SiX4m system are studied using the methods of ab initio molecular orbital at HF/STO-3G, HP/3-21Gand HF/6-31Glevels.The calculated results indicate that all species considered except SiLi4 have local minima.Comparing with experimentally known molecules SiH4, SiF4 and SiCl4, the species SiHe44+, SiNe44+, and SiAr44+ containing rare gas, isoelectronic structure with previous molecules, respectively, have larger probability of bonding trends than species containing alkali metals Li and Na, alkali-earth metal Be and Mg.It could be expected that SiHe44+, SiNe44+ and SiAr44+ could be candidates of probably stable new molecules.

Key words: Small silicon compounds, Ab initio molecular orbitals, Molecular bonding trends

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