Abstract The hybrid orbitals of carbon atoms in the D6h C36 molecule are studied using two rotating ellipsoid models. The model 1 is 1.66R for the short semi-axis and 2.34R for the long semi-axis, and the model 2 is 1.78R and 2.26R respectively, where R is the C-C bond length. By comparison, we think the model 2 to be more proper in revealing the electronic properties of the D6h C36 molecule. The component of s orbitals in the $\pi$ states hybridized for each of the atoms is much larger than C60, in which the s-orbit component is 0.0380 and the p-orbit is 0.9620. The most component is 0.2098 and the least is 0.0482 for model 1; the most is 0.1764 and the least is 0.0656 for model 2.
Received: 08 November 1999
Revised: 03 January 2000
Accepted manuscript online:
Ion source effect on the bond length of 4HeH+ Miao Jing-Wei (缪竞威), Wang Hu (王虎), Zhu Zhou-Sen (朱洲森), Yang Chao-Wen (杨朝文), Shi Mian-Gong (师勉恭), Tang A-You (唐阿友), Miao Lei (缪蕾), Xu Zu-Run (许祖润), Yuan Xue-Dong (袁学东), Liu Xiao-Dong (刘晓东), Yang Bei-Fang (杨百方). Chin. Phys. B, 2005, 14(9): 1803-1807.
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