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化学学报
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化学学报 ›› 2000, Vol. 58 ›› Issue (3): 319-325. 上一篇    下一篇

研究论文

具有D~6~h对称性的C~3~6及其衍生物电子结构的密度泛函研究

李俊Qian;黄昕;吴立明;章永凡;吴克琛   

  1. 福州大学化学系结构化学国家重点实验室;中国科学院福建物质结构研究所.福 州(350002)
  • 发布日期:2000-03-15

DFT studies on the electronic structure of C~3~6 (D~6~h symmetry) and its derivatives

LI JUNQia;Huang Xin;Wu Liming;Zhang Yongfan;Wu Kechen   

  1. Fujian Inst Res Struct Matter, Acad Sinica.Fuzhou(350002)
  • Published:2000-03-15

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运用密度泛函方法,比较不同水平的基组(HF/6-311+G^*;B3LYP/6-31G^*;B3LYP/6-311+G^*)对具有D~6~h对称性的C~3~6分子进行构型优化的结果,并分析其几何结构、电子结构、稳定性等性质;采用基组B3LYP/6-31G^*对H@C~3~6,Li@C~3~6,Na@C~3~6,K@C~3~6分子进行构型全优化,分析了不同内嵌原子对其几何结构、电子结构、稳定性等性质的影响;首次在B3LYP/6-311+G^*水平上,对C~3~6H~6,C~3~6H~1~2,X@C~3~6(X=H,Li,Na,K)几何构型及电子结构进行研究并得到其稳定性规律。

关键词: 电子结构, 密度泛函理论, 分子构型, 碳36, 富勒烯

The geometry of C~3~6(D~6~h symmetry) is optimized at the B3LYP/6- 31G^*, B3LYP/6-311+G^* levels using DFT approaches. The characteristics of geometric structure and electronic structure are discussed; To discuss the influence of Li, Na, K, in C~3~6, B3LYP/6- 31G^* level is used to investigate the equilibrium geometries of Li@C~3~6, Na@C~3~6, K@C~3~6; The single point energies of C~3~6H~6, C~3~6H~1~2, X@C~3~6(X=H, Li, Na, K) at the B3LYP/6-311+G^* level are also calculated.

Key words: ELECTRONIC STRUCTURE, MOLECULAR CONFIGURATION, FULLERENES

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