化学学报 ›› 1995, Vol. 53 ›› Issue (10): 942-946. 上一篇    下一篇

研究论文

具有Oh对称性的C32和C32H32结构和稳定性研究

顾凤龙;李前树;唐敖庆   

  1. 吉林大学理论化学研究所;吉林大学理论化学计算国家重点实验室
  • 发布日期:1995-10-15

Study on the structure and stability of C32 and C32H32 with oh symmetry

GU FENGLONG;LI QIANSHU;TANG AOQING   

  • Published:1995-10-15

本文通过对具有Oh对称性的C32和C32H32分子应用STO-3G基组从头计算的几何构型优化和HF计算结果的分析, 讨论了它们的结构特性, 分析了它们分子轨道之间的关系, 讨论了C32和C32H32的结构稳定性, 指出C32H32可能是一种潜在的立体碳烷。

关键词: 稳定性, 分子轨道, 从头计算法, 碳笼原子簇, 碳三十二

The structure of C32 and C32H32 with Oh symmetry has been investigated by using ab initio calculations at the STO-3G level. The relationship of molecular orbitals between them has been analyzed. Especially, we have discussed the stability of C32H32 and pointed out that it is a potential polyhedron hydrocarbon.

Key words: STABILITY, MOLECULAR ORBIT, AB INITIO CALCULATION

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