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

doi:10.1088/1009-1963/9/8/004

中国物理B ›› 2000, Vol. 9 ›› Issue (8): 572-576.doi: 10.1088/1009-1963/9/8/004

HYBRID ORBITALS OF CARBON ATOMS IN THE D_6hC₃₆ MOLECULE UNDER THE ROTATING ELLIPSOID MODEL

童国平

Department of Physics,Zhejiang Normal University, Jinhua 321004, China

收稿日期:1999-11-08 修回日期:2000-01-03 出版日期:2000-08-15 发布日期:2005-06-10

HYBRID ORBITALS OF CARBON ATOMS IN THE D_6hC₃₆ MOLECULE UNDER THE ROTATING ELLIPSOID MODEL

Tong Guo-ping (童国平)

Department of Physics,Zhejiang Normal University, Jinhua 321004, China

Received:1999-11-08 Revised:2000-01-03 Online:2000-08-15 Published:2005-06-10

摘要/Abstract

摘要： The hybrid orbitals of carbon atoms in the D_{6h<\sub> C_{36<\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 D_{6h<\sub> C_{36<\sub> molecule. The component of s orbitals in the π states hybridized for each of the atoms is much larger than C_{60<\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.}}}}}

Abstract: The hybrid orbitals of carbon atoms in the D_6hC₃₆ 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 D_6hC₃₆ 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.

Key words: D_6hC_{36 molecule,} hybrid orbital, rotating ellipsoid model

中图分类号: (Interatomic distances and angles)

33.15.Dj

36.40.Cg (Electronic and magnetic properties of clusters)

童国平. HYBRID ORBITALS OF CARBON ATOMS IN THE D_6hC₃₆ MOLECULE UNDER THE ROTATING ELLIPSOID MODEL[J]. 中国物理B, 2000, 9(8): 572-576.

Tong Guo-ping (童国平). HYBRID ORBITALS OF CARBON ATOMS IN THE D_6hC₃₆ MOLECULE UNDER THE ROTATING ELLIPSOID MODEL[J]. Chinese Physics, 2000, 9(8): 572-576.

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HYBRID ORBITALS OF CARBON ATOMS IN THE D_6hC₃₆ MOLECULE UNDER THE ROTATING ELLIPSOID MODEL

HYBRID ORBITALS OF CARBON ATOMS IN THE D_6hC₃₆ MOLECULE UNDER THE ROTATING ELLIPSOID MODEL

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