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Chinese Physics, 2000, Vol. 9(8): 572-576    DOI: 10.1088/1009-1963/9/8/004
ATOMIC AND MOLECULAR PHYSICS Prev   Next  

HYBRID ORBITALS OF CARBON ATOMS IN THE D6hC36 MOLECULE UNDER THE ROTATING ELLIPSOID MODEL

Tong Guo-ping (童国平)
Department of Physics,Zhejiang Normal University, Jinhua 321004, China
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 2.34 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 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.
Keywords:  D6hC36 molecule      hybrid orbital      rotating ellipsoid model  
Received:  08 November 1999      Revised:  03 January 2000      Accepted manuscript online: 
PACS:  33.15.Dj (Interatomic distances and angles)  
  36.40.Cg (Electronic and magnetic properties of clusters)  

Cite this article: 

Tong Guo-ping (童国平) HYBRID ORBITALS OF CARBON ATOMS IN THE D6hC36 MOLECULE UNDER THE ROTATING ELLIPSOID MODEL 2000 Chinese Physics 9 572

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