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

The hybrid orbitals of carbon atoms in the D_{6h<\sub> C36<\sub> 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<\sub> C36<\sub> molecule. The component of s orbitals in the π states hybridized for each of the atoms is much larger than C60<\sub>, 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.}