高等学校化学学报

高等学校化学学报 ›› 1995, Vol. 16 ›› Issue (1): 116.

• 论文 • 上一篇    下一篇

碳笼烯C32和碳笼烷C32H32的量子化学研究

李前树, 李松, 唐敖庆   

  1. 吉林大学理论化学研究所, 长春 130023
  • 收稿日期:1994-03-21 修回日期:1994-07-20 出版日期:1995-01-24 发布日期:1995-01-24
  • 通讯作者: 李前树,男,52岁,博士,教授.
  • 作者简介:李前树,男,52岁,博士,教授,
  • 基金资助:

    国家自然科学基金

The Quantum-Chemical Study on Carbon Clusters C32and C32H32

LI Qian-Shu, LI Song, TANG Ao-Qing   

  1. Institute of Theoretical Chenzistry, Jilin University, Changchun, 130023
  • Received:1994-03-21 Revised:1994-07-20 Online:1995-01-24 Published:1995-01-24

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摘要： 用量子化学计算方法MNCO和AM1研究了具有Oh对称性的碳笼烯C32和碳笼烷C32H32的几何结构和电子结构及其稳定性,并在AM1水平下,讨论C32的基态性质和分子振动。

关键词: 碳笼烯C32, 碳笼烷32H32, MNDO计算, AM1计算, 结构与性质

Abstract: The optimization geometry and corresponding energy properties for Cnand CnHn,n=8,24 and 32, with restriction of Ohsymmetry configuration were calculated by means of MNDO method,showing C32with certain stability. The full optimization geometry and its πbond distribution for C32were studied by AM1 calculation and Boys localization method. The calculated results for states with S=0 and S=1 using the configuration interaction method.The calculated vibrational-mode and frequency for C32were also discussed at AM1 level

Key words: Clusters C32and C32H32, MNDO calculation, AM1 calculation, Structure and property

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