化学学报 ›› 1997, Vol. 55 ›› Issue (4): 341-344. 上一篇    下一篇

研究论文

Ti8C12H8簇的理论研究

黄旭日;杨成;封继康;葛茂发;孙家钟   

  1. 吉林大学理论化学研究所;吉林大学化学系
  • 发布日期:1997-04-15

Theoretical studies on Ti8C12H8 cluster

HUANG XURI;YANG CHENG;FENG JIKANG;GE MAOFA;SUN JIAZHONG   

  • Published:1997-04-15

用量子化学从头计算方法, 预测了Ti8C12H8簇的几何结构、电子结构, 分析讨论了该簇的成键和化学反应性质。

关键词: 电子结构, 从头计算法, 钛化合物, 碳化合物, 几何异构, 原子簇

The geometry, electronic structure of Ti8C12H8 cluster were studied using quantum chemical ab initio method, the properties of bonding and chemical reaction were discussed.

Key words: ELECTRONIC STRUCTURE, AB INITIO CALCULATION, TITANIUM COMPOUNDS, CARBON COMPOUNDS, GEOMETRICAL ISOMERISM

中图分类号: