化学学报 ›› 1996, Vol. 54 ›› Issue (11): 1041-1046.    下一篇

研究论文

B~8C~1~2笼的结构和振动光谱的理论研究

杨成;封继康;葛茂发;黄旭日;孙家钟   

  1. 吉林大学化学系;吉林大学理论化学研究所
  • 发布日期:1996-11-15

Theoretical studies of the structure and vibrational spectrum of B~8C~1~2 cage

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

  • Published:1996-11-15

用量子化学从头计算方法, 研究B~8C~1~2的几何构型、电子结构和振动光谱,讨论其稳定性和化学反应性质。

关键词: 电子结构, 从头计算法, 笼状结构, 碳化硼, 振动光谱, 其它基金

The geometry, electronic structure and vibrational spectrum of B~8C~1~2 were studied by using quantum-chemical ab initio method, and the stability and property of the chemical reaction were also discussed.

Key words: ELECTRONIC STRUCTURE, AB INITIO CALCULATION, CAGE STRUCTURE, BORON CARBIDE, VIBRATIONAL SPECTRUM

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